Methyl 3-chloro-4-hydroxybenzoate

HCID 77580CAS 3964-57-6

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Basic information

Standard SMILES: COC(=O)c1ccc(O)c(Cl)c1
InChIKey: ZSBIMTDWIGWJPW-UHFFFAOYSA-N
Molecular formula: C8H7ClO3
Average molar mass: 186.59 g/mol
Monoisotopic mass: 186.00837176

Names & identifiers

Preferred name: Methyl 3-chloro-4-hydroxybenzoate
IUPAC: methyl 3-chloro-4-hydroxybenzoate
English name: Methyl 3-chloro-4-hydroxybenzoate
Molecular formula: C8H7ClO3
Molecular weight: 186.59

Names & synonyms

Methyl 3-chloro-4-hydroxybenzoate3964-57-6Benzoic acid, 3-chloro-4-hydroxy-, methyl esterDTXSID90192746EINECS 223-573-0NSC 210795RefChem:157464DTXCID30115237223-573-0ZSBIMTDWIGWJPW-UHFFFAOYSA-N3-Chloro-4-hydroxybenzoic acid methyl esterMFCD00016418

Show more names

RARECHEM AL BF 0232Methyl 3-chloro-4-hydroxybenzoatMETHYL-4-HYDROXY-3-CHLOROBENZOATE3-chloro-4-hydroxy-2-methylbenzoateMethyl 3-chloro-4-hydroxybenzoate-98%4-HYDROXY-3-CHLOROBENZOIC ACID METHYL ESTER4-HYDROXY-3-CHLOROBENZOIC ACID METHYL ESTER 97%

Methyl 3-chloro-4-hydroxy benzoatemethyl 3-chloro-4-hydroxy-benzoateAKOS007930285NSC-210795AC-71753-Chloro-4-hydroxy-benzoic acid methyl esterMETHYL3-CHLORO-4-HYDROXYBENZOATENSC210795

Database identifiers

CAS: 3964-57-6
PubChem CID: 77580
DTXSID: DTXSID90192746
UNII: X596AV9FDN
EC Number: 223-573-0
Nikkaji: J195.946H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 108 · 108-110°C
Boiling point: 284.9 · 284.9±20.0 °C(Predicted)
Density: 1.354 · 1.354±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 6.89 · 6.89±0.18(Predicted)
Appearance: White to off-white Solid
BRN: 2641291 · 2641291
InChI: InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey: ZSBIMTDWIGWJPW-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(Cl)=C1
CAS DataBase Reference: 3964 · 3964-57-6(CAS DataBase Reference)
FDA UNII: 596 AV9FDN · X596AV9FDN
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 22 · 22-24/25

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesMethyl 3-Chloro-4-hydroxybenzoate is a reagent in the preparation of alkylidene hydrazides as human glucagon receptor antagonists for the treatment of hyperglycemia and diabetes.