CAS 5728-32-5 2'-Methoxy-biphenyl-4-carboxylic acid (HCID 2759548)

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Basic information

CAS: 5728-32-5
Standard SMILES: COc1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: YQLGXBYAHYGABI-UHFFFAOYSA-N
Molecular formula: C14H12O3
Average molar mass: 228.24 g/mol
Monoisotopic mass: 228.07864424

Names & identifiers

Preferred name: 2'-Methoxy-biphenyl-4-carboxylic acid
IUPAC: 4-(2-methoxyphenyl)benzoic acid
English name: 2'-Methoxy-biphenyl-4-carboxylic acid
Molecular formula: C14H12O3
Molecular weight: 228.24

Names & synonyms

2'-Methoxy-biphenyl-4-carboxylic acidRefChem:439703672-097-35728-32-54-(2-methoxyphenyl)benzoic Acid2'-Methoxy-[1,1'-biphenyl]-4-carboxylic acidMFCD034246002'-methoxy-4-biphenylcarboxylic acid2'-methoxybiphenyl-4-carboxylic acid2'-methoxy[1,1'-biphenyl]-4-carboxylic acidCHEMBL4327852'-Methoxy-[1,1'-biphenyl]-4-carboxylicacid

Show more names

AKOS B025022AKOS BAR-0016CHEMBRDG-BB 4400427ART-CHEM-BB B025022

2'-methoxybiphenyl-4-carbonsaeureBDBM50060982AB92582NCGC00374155-012'-methoxy[1,1'-biphenyl]-4carboxylic acid[1,1'-Biphenyl]-4-carboxylic acid, 2'-methoxy-4-Biphenyl-(2'-methoxy)carboxylic acid4-Biphenyl-(2'-methoxy)carboxylicacid

Database identifiers

CAS: 5728-32-5
PubChem CID: 2759548
DTXSID: DTXSID80374832
ChEMBL: CHEMBL432785
EC Number: 672-097-3

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 256

Physicochemical properties

storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
InChI: InChI=1S/C14H12O3/c1-17-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey: YQLGXBYAHYGABI-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2OC)=CC=C(C(O)=O)C=C1
CAS DataBase Reference: 5728 · 5728-32-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501