2,3,4,5,6-Pentachlorobenzenemethanol

HCID 27641

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Basic information

CAS: 16022-69-8
Standard SMILES: OCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: RVCKCEDKBVEEHL-UHFFFAOYSA-N
Molecular formula: C7H3Cl5O
Average molar mass: 280.4 g/mol
Monoisotopic mass: 277.86265312

Names & identifiers

Preferred name: 2,3,4,5,6-Pentachlorobenzenemethanol
IUPAC: (2,3,4,5,6-pentachlorophenyl)methanol
English name: (2,3,4,5,6-pentachlorophenyl)methanol
Molecular formula: C7H3Cl5O
Molecular weight: 280.36

Names & synonyms

Blastin2,3,4,5,6-Pentachlorobenzenemethanol(2,3,4,5,6-Pentachlorophenyl)methanol16022-69-8PENTACHLOROBENZYL ALCOHOL(pentachlorophenyl)methanolBenzenemethanol, 2,3,4,5,6-pentachloro-2,3,4,5,6-Pentachlorobenzyl AlcoholBenzyl alcohol, 2,3,4,5,6-pentachloro-GP64K9H8HESCHEMBL306109SCHEMBL9771556

Show more names

2,3,4,5,6-pentachlorobenzylalcohol

DTXSID80750952,3,4,5,6-Pentachloro-Benzenemethanol2,3,4,5,6-Pentachloro-Benzyl alcohol(2,3,4,5,6-pentachloro-phenyl)-methanol(2,3,4,5,6-Pentachlorophenyl)methanol #DB-2346612,3,4,5,6-Pentachlorobenzenemethanol, 9CI(2,3,4,5,6-Pentakis(chloranyl)phenyl)methanol

Database identifiers

CAS: 16022-69-8
PubChem CID: 27641
DTXSID: DTXSID8075095
UNII: GP64K9H8HE
Nikkaji: J9.022K

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

Solubility0.002 mg/mL at 20 °C

Melting Point193 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 193 · 193-195 °C(Solv: chloroform (67-66-3))
Boiling point: 391.64 °C · 391.64°C (rough estimate)
Density: 1.7828 · 1.7828 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
pka: 13.47 · 13.47±0.10(Predicted)
Water Solubility: 0.2 mg/L · 0.2mg/L(25 ºC)
EPA Substance Registry System: 2 · 2,3,4,5,6-Pentachlorobenzenemethanol (16022-69-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338