3-Chloro-p-anisic acid

HCID 169982

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 37908-96-6
Standard SMILES: COc1ccc(C(=O)O)cc1Cl
InChIKey: IBCQUQXCTOPJOD-UHFFFAOYSA-N
Molecular formula: C8H7ClO3
Average molar mass: 186.59 g/mol
Monoisotopic mass: 186.00837176

Names & identifiers

Preferred name: 3-Chloro-p-anisic acid
IUPAC: 3-chloro-4-methoxybenzoic acid
English name: 3-Chloro-4-methoxybenzoic acid
Molecular formula: C8H7ClO3
Molecular weight: 186.59

Names & synonyms

3-Chloro-4-methoxybenzoic acid37908-96-63-Chloro-p-anisic acidEINECS 253-708-9DTXSID20191343RefChem:500444DTXCID30113834253-708-9Benzoic acid, 3-chloro-4-methoxy-MFCD000165123-Chloro-4-methoxybenzoicAcidUNII-XE349DXL4Q

Show more names

RARECHEM AL BO 24003-CHLORO-4-ANISIC ACIDMethylparaben Impurity 203-chloro-4-methoxybenzoateTetrahydrozoline Impurity 63-CHLORO-4-METHOXYBENZOLIC ACID3-Chloro-4-methoxybenzoic Acid >

XE349DXL4Q3-chloro-4-methoxy benzoic acidBBL002734STK520303AKOS000288890CS-W016880Benzoic acid, 3-?chloro-?4-?methoxy-SY018640

Database identifiers

CAS: 37908-96-6
PubChem CID: 169982
DTXSID: DTXSID20191343
UNII: XE349DXL4Q
EC Number: 253-708-9
Nikkaji: J261.266F

Properties

Computed structural properties

XLogP: 2.2
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

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 216 · 216-218 °C (lit.)
Boiling point: 304.8 · 304.8±22.0 °C(Predicted)
Density: 1.352 · 1.352
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.1 · 4.10±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 2087584 · 2087584
InChI: 1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey: IBCQUQXCTOPJOD-UHFFFAOYSA-N
SMILES: COc1ccc(cc1Cl)C(O)=O
CAS DataBase Reference: 37908 · 37908-96-6(CAS DataBase Reference)
FDA UNII: 349 DXL4Q · XE349DXL4Q
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06,GHS09
Signal word: Danger
Hazard statements: 315 · H315-H335-H301-H319-H400
Precautionary statements: 273 · P273-P301+P310-P305+P351+P338-P261-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,N
Risk Statements: 22 · 22-50
Safety Statements: 60 · 60-61
RIDADR: 3077 · UN 3077 9/PG 3
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralAquatic · Acute Tox. 3 OralAquatic Acute 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (87%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 2
ridadr: UN 3077 9/PG 3
hs_code: 29189900
risk_code: 22-50
Signal word: Danger
Symbol(GHS): GHS07,GHS06,GHS09
hazard_code: Xn,N
safety_code: 60-61
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H335-H301-H319-H400
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1
Precautionary statements: P273-P301+P310-P305+P351+P338-P261-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3-Chloro-4-Methoxybenzoic Acid is used in the synthesis of cyclooxygenase-2 (COX-2) inhibitors, NSAIDs used in the treatment of inflammation or pain.