3,3',4,4'-Tetrachloro-(1,1'-biphenyl)-2-ol

HCID 181731

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Basic information

CAS: 42208-07-1
Standard SMILES: Oc1c(-c2ccc(Cl)c(Cl)c2)ccc(Cl)c1Cl
InChIKey: PMUPQKJUSIWQCV-UHFFFAOYSA-N
Molecular formula: C12H6Cl4O
Average molar mass: 308 g/mol
Monoisotopic mass: 305.917276

Names & identifiers

Preferred name: 3,3',4,4'-Tetrachloro-(1,1'-biphenyl)-2-ol
IUPAC: 2,3-dichloro-6-(3,4-dichlorophenyl)phenol

Names & synonyms

42208-07-12-OH-CB772-hydroxy-3,3',4,4'-tetrachlorobiphenyl3,3',4 ,4'-tetrachloro-(1,1'-biphenyl)-2-ol(1,1'-Biphenyl)-2-ol, 3,3',4 ,4'-tetrachloro-DTXSID701950383,3',4,4'-Tetrachloro[1,1'-biphenyl]-2-ol

Database identifiers

CAS: 42208-07-1
PubChem CID: 181731
DTXSID: DTXSID70195038
Nikkaji: J718.584G

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 263

Experimental & physicochemical properties

Collision Cross Section158.52 Å² [M-H]- [CCS Type: cIM (TWIMS); Drift Gas: nitrogen; Method: calibrated with in-house mix]

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