PCB Congeners in 2,2,4-Trimethylpentane (iso-Octane)
Product Code
NIST-1493
CAS Number
18 AnalytesProduct Format
Matrix Material
Matrix
2,2,4-trimethylpentane
Product Categories
Price and availability
Documentation
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Product Information
Product Notes
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Analyte Data
Analyte Name
Concentration
CAS Number
Molecular Structure
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PCB 77 (3,3',4,4'-Tetrachlorobiphenyl)
284.3 ppb
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CAS Number
Alternate CAS Number
Unlabelled CAS Number
Molecular Formula
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Molecular Weight
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Accurate Mass
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Melting Point
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Appearance/Form
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SMILES
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InChI
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IUPAC
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PCB 77 (3,3',4,4'-Tetrachlorobiphenyl)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H6 Cl4
Molecular Weight
291.99
Accurate Mass
289.9224
SMILES
Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
IUPAC
1,2-dichloro-4-(3,4-dichlorophenyl)benzene
PCB No. 101
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H5 Cl5
Molecular Weight
326.43
Accurate Mass
323.8834
SMILES
Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)cc2Cl
InChI
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H
IUPAC
1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene
PCB No. 105
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H5 Cl5
Molecular Weight
326.43
Accurate Mass
323.8834
SMILES
Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H
IUPAC
1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene
PCB No. 126
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H5 Cl5
Molecular Weight
326.43
Accurate Mass
323.8834
SMILES
Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2
InChI
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
IUPAC
1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
PCB No. 128
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H4 Cl6
Molecular Weight
360.88
Accurate Mass
357.8444
SMILES
Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H
IUPAC
1,2,3-trichloro-4-(2,3,4-trichlorophenyl)benzene
PCB No. 138
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H4 Cl6
Molecular Weight
360.88
Accurate Mass
357.8444
SMILES
Clc1cc(Cl)c(cc1Cl)c2ccc(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H
IUPAC
1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene
PCB No. 153
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H4 Cl6
Molecular Weight
360.88
Accurate Mass
357.8444
SMILES
Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl
InChI
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
IUPAC
1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene
PCB No. 170
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H3 Cl7
Molecular Weight
395.32
Accurate Mass
391.8054
SMILES
Clc1ccc(c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H
IUPAC
1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene
PCB No. 18
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H7 Cl3
Molecular Weight
257.54
Accurate Mass
255.9613
SMILES
Clc1ccc(Cl)c(c1)c2ccccc2Cl
InChI
InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H
IUPAC
1,4-dichloro-2-(2-chlorophenyl)benzene
PCB No. 180
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H3 Cl7
Molecular Weight
395.32
Accurate Mass
391.8054
SMILES
Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
IUPAC
1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
PCB No. 187
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H3 Cl7
Molecular Weight
395.32
Accurate Mass
391.8054
SMILES
Clc1cc(Cl)c(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
InChI
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H
IUPAC
1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene
PCB No. 195
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H2 Cl8
Molecular Weight
429.77
Accurate Mass
425.7665
SMILES
Clc1ccc(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H
IUPAC
1,2,3,4,5-pentachloro-6-(2,3,4-trichlorophenyl)benzene
PCB No. 206
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H Cl9
Molecular Weight
464.21
Accurate Mass
459.7275
SMILES
Clc1cc(c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H
IUPAC
1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene
PCB No. 209
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 Cl10
Molecular Weight
498.66
Accurate Mass
493.6885
SMILES
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
InChI
InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
IUPAC
1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene
PCB No. 28
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H7 Cl3
Molecular Weight
257.54
Accurate Mass
255.9613
SMILES
Clc1ccc(cc1)c2ccc(Cl)cc2Cl
InChI
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H
IUPAC
2,4-dichloro-1-(4-chlorophenyl)benzene
PCB No. 44
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H6 Cl4
Molecular Weight
291.99
Accurate Mass
289.9224
SMILES
Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl
InChI
InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H
IUPAC
1,2-dichloro-3-(2,5-dichlorophenyl)benzene
PCB No. 52
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H6 Cl4
Molecular Weight
291.99
Accurate Mass
289.9224
SMILES
Clc1ccc(Cl)c(c1)c2cc(Cl)ccc2Cl
InChI
InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
IUPAC
1,4-dichloro-2-(2,5-dichlorophenyl)benzene
PCB No. 66
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H6 Cl4
Molecular Weight
291.99
Accurate Mass
289.9224
SMILES
Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H
IUPAC
1,2-dichloro-4-(2,4-dichlorophenyl)benzene
Storage & Transport Information
Storage Temperature
+18°C
Shipping Temperature
No freezing
Country of Origin
UNITED STATES
Transport Restrictions
Air Excepted
Product Attributes
Product Format
Matrix Material
Matrix
2,2,4-trimethylpentane
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