4-Cyclopropoxybenzoic acid

HCID 21452864

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Basic information

CAS: 62577-90-6
Standard SMILES: O=C(O)c1ccc(OC2CC2)cc1
InChIKey: VUANULXCHKBPDD-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: 4-Cyclopropoxybenzoic acid
IUPAC: 4-cyclopropyloxybenzoic acid
English name: 4-Cyclopropoxy-benzoic acid
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

4-CYCLOPROPOXYBENZOIC ACIDRefChem:522373826-272-862577-90-64-cyclopropyloxybenzoic acid4-Cyclopropoxy-benzoic acidMFCD170004694-(Cyclopropoxy)benzoic acidBenzoic acid, 4-(cyclopropyloxy)-4-(Cyclopropyloxy)benzoic acid4 -cyclopropyloxybenzoic acidSCHEMBL1977190

Show more names

4-cyclopropoxybenzenemacetic acid

4-CYCLOPROPOXYBENZOICACIDDTXSID00614126VUANULXCHKBPDD-UHFFFAOYSA-NMCA57790ZB1110AKOS023798242MB29027AS-83145

Database identifiers

CAS: 62577-90-6
PubChem CID: 21452864
DTXSID: DTXSID00614126
EC Number: 826-272-8

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 161 · 161-162 °C
Boiling point: 325.5 · 325.5±15.0 °C(Predicted)
Density: 1.317 · 1.317±0.06 g/cm3(Predicted)
pka: 4.47 · 4.47±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2918999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

Uses4-Cyclopropyloxybenzoic Acid is used in the preparation of imidazobenzazepine derivatives as DGAT-1 inhibitors which is useful in the treatment of diabetes and obesity.