2,4-Dichloro-m-cresol

HCID 87305

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Basic information

CAS: 17788-00-0
Standard SMILES: Cc1c(Cl)ccc(O)c1Cl
InChIKey: GIXSFSVVKULPEK-UHFFFAOYSA-N
Molecular formula: C7H6Cl2O
Average molar mass: 177.02 g/mol
Monoisotopic mass: 175.97957017

Names & identifiers

Preferred name: 2,4-Dichloro-m-cresol
IUPAC: 2,4-dichloro-3-methylphenol
English name: 2,4-dichloro-m-cresol
Molecular formula: C7H6Cl2O
Molecular weight: 177.03

Names & synonyms

2,4-Dichloro-3-methylphenol17788-00-02,4-Dichloro-m-cresolPhenol, 2,4-dichloro-3-methyl-m-Cresol, 2,4-dichloro-EINECS 241-765-2KKB2XLR5QLDTXSID8066264RefChem:443383DTXCID6035653241-765-22,4-dichloro-3-methyl-phenol

Show more names

Dichlor-m-kresolUNII-KKB2XLR5QL2.4-dichloro-3-methylphenolorb1985476SCHEMBL3246842SCHEMBL5961683AKOS006271582DB-355189

Database identifiers

CAS: 17788-00-0
PubChem CID: 87305
DTXSID: DTXSID8066264
UNII: KKB2XLR5QL
EC Number: 241-765-2
Nikkaji: J82.679K

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 118

Physicochemical properties

Melting point: 58 °C · 58°C
Boiling point: 251.88 °C · 251.88°C (rough estimate)
Density: 1.297 · 1.2970 (rough estimate)
refractive index: 1.5756 · 1.5756 (estimate)
pka: 8.17 · 8.17±0.23(Predicted)
EWG's Food Scores: 1 · 1
FDA UNII: 2 XLR5QL · KKB2XLR5QL
EPA Substance Registry System: 2 · Phenol, 2,4-dichloro-3-methyl- (17788-00-0)
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.