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37680-73-2 molecular structure
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1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene

ChemBase ID: 157223
Molecular Formular: C12H5Cl5
Molecular Mass: 326.4331
Monoisotopic Mass: 323.88338856
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)c1cc(c(cc1Cl)Cl)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl
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
InChIKey:
LAHWLEDBADHJGA-UHFFFAOYSA-N

Cite this record

CBID:157223 http://www.chembase.cn/molecule-157223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene
IUPAC Traditional name
pentachlorobiphenyl
Synonyms
2,2′,4,5,5′-PCB
2,2′,4,5,5′-Pentachlorobiphenyl
PCB No 101
2,2′,4,5,5′-Pentachlorobiphenyl solution
PCB No 101 solution
2,2′,4,5,5′-五氯联苯
PCB 101
2,2′,4,5,5′-五氯联苯 溶液
PCB 101 溶液
CAS Number
37680-73-2
EC Number
208-759-1
215-648-1
MDL Number
MFCD00055553
Beilstein Number
2507418
PubChem SID
162251360
PubChem CID
37807
Ballschmiter Number
101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6406946  LogD (pH = 7.4) 6.6406946 
Log P 6.6406946  Molar Refractivity 75.2182 cm3
Polarizability 30.6986 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
39.2 °F expand Show data source
4 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1262 expand Show data source
3432 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
33-50/53 expand Show data source
Safety Statements
35-60-61 expand Show data source
9-16-29-33-60-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
H373-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
P273-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1262 3/PG 2 expand Show data source
UN 3432 9/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
10 ng/μL in isooctane expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C12H5Cl5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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