CAS 3964-58-7 3-Chloro-4-hydroxybenzoic acid (HCID 19860)

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Basic information

CAS: 3964-58-7
Standard SMILES: O=C(O)c1ccc(O)c(Cl)c1
InChIKey: QGNLHMKIGMZKJX-UHFFFAOYSA-N
Molecular formula: C7H5ClO3
Average molar mass: 172.56 g/mol
Monoisotopic mass: 171.9927217

Overview

3-chloro-4-hydroxybenzoic acid has been reported in Bjerkandera adusta with data available.

Names & identifiers

Preferred name: 3-Chloro-4-hydroxybenzoic acid
IUPAC: 3-chloro-4-hydroxybenzoic acid
English name: 3-Chloro-4-hydroxybenzoic acid
Molecular formula: C7H5ClO3
Molecular weight: 172.57

Names & synonyms

3-CHLORO-4-HYDROXYBENZOIC ACID3964-58-73-Chloro-4-hydroxybenzoate4WF3LNJ6Q5NSC-21186DTXSID50192747RefChem:499986DTXCID90115238223-574-6Benzoic acid, 3-chloro-4-hydroxy-MFCD000025494-hydroxy-3-chlorobenzoic acid

Show more names

NSC 211863-Chloro-4-hydroxyTIMTEC-BB SBB008420RARECHEM AL BO 2160m-Chloro-p-hydroxybenzoic acid

3-chloro-4-hydroxy-benzoic acid3-chloro-4-hydroxy benzoic acidNSC21186STR03495AC-2672CS-0063147EN300-21598Q27458813

Database identifiers

CAS: 3964-58-7
PubChem CID: 19860
DTXSID: DTXSID50192747
UNII: 4WF3LNJ6Q5
EC Number: 223-574-6
Nikkaji: J208.265I

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Experimental & physicochemical properties

LogP2.41

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 171 · 171-173 °C(lit.)
Boiling point: 331 ℃ · 331℃
Density: 1.536 · 1.536
refractive index: 1.458 · 1.4580 (estimate)
Flash point: 154 ℃ · 154℃
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.2 · 4.20±0.10(Predicted)
color: White to Almost white
BRN: 2207866 · 2207866
InChI: 1S/2C7H5ClO3.H2O/c2*8-5-3-4(7(10)11)1-2-6(5)9;/h2*1-3,9H,(H,10,11);1H2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.