4-Chloro-o-anisic acid

HCID 93682

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Basic information

CAS: 57479-70-6
Standard SMILES: COc1cc(Cl)ccc1C(=O)O
InChIKey: UFEYMXHWIHFRBX-UHFFFAOYSA-N
Molecular formula: C8H7ClO3
Average molar mass: 186.59 g/mol
Monoisotopic mass: 186.00837176

Names & identifiers

Preferred name: 4-Chloro-o-anisic acid
IUPAC: 4-chloro-2-methoxybenzoic acid
English name: 4-Chloro-2-methoxybenzoic acid
Molecular formula: C8H7ClO3
Molecular weight: 186.59

Names & synonyms

4-Chloro-2-methoxybenzoic acid57479-70-64-Chloro-o-anisic acidBenzoic acid, 4-chloro-2-methoxy-EINECS 260-761-1AI3-34239DTXSID10206091RefChem:521909DTXCID10128582260-761-12-methoxy-4-chlorobenzoic acid4-chloro-2-methoxy-benzoic acid

Show more names

LABOTEST-BB LT004523594-Chloro-2-methoxybenzoic4-Chloro-o-anisic acid,99%4-chloro-2-methoxybenzoate4-Chloro-o-anisic acid, 99% 5GR

MFCD000025324-Chloro-ortho-anisic acid4-chloro-2-anisic acidSCHEMBL9275734-Chloro-2-methoxybenzoic acid #SBB057716AKOS0051471884-Chloro-2-methoxybenzoic acid, 99%

Database identifiers

CAS: 57479-70-6
PubChem CID: 93682
DTXSID: DTXSID10206091
EC Number: 260-761-1
Nikkaji: J267.369J

Properties

Computed structural properties

XLogP: 1.9
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: 146 · 146-148 °C (lit.)
Boiling point: 266.91 °C · 266.91°C (rough estimate)
Density: 1.3245 · 1.3245 (rough estimate)
refractive index: 1.525 · 1.5250 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.86 · 3.86±0.10(Predicted)
color: White to Almost white
InChI: 1S/C8H7ClO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: UFEYMXHWIHFRBX-UHFFFAOYSA-N
SMILES: COc1cc(Cl)ccc1C(O)=O
CAS DataBase Reference: 57479 · 57479-70-6(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Chloro-ortho-anisic acid(57479-70-6)
UNSPSC Code: 12352100 · 12352100
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-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses4-Chloro-2-methoxybenzoic acid was used in the synthesis of (2-(4-chloro-2-methoxybenzoyl)-1′H-1,3′-bipyrrol-2′-yl)(2-methoxyphenyl)methanone.

General Description4-Chloro-2-methoxybenzoic acid anion forms complexes with Mn2+, Co2+, Ni2+, Cu2+ and Zn2+.