CAS 725-14-4 4'-Methoxy(1,1'-biphenyl)-4-carboxylic acid (HCID 2759552)

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Basic information

CAS: 725-14-4
Standard SMILES: COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: FDPKGXQCDURRBM-UHFFFAOYSA-N
Molecular formula: C14H12O3
Average molar mass: 228.24 g/mol
Monoisotopic mass: 228.07864424

Names & identifiers

Preferred name: 4'-Methoxy(1,1'-biphenyl)-4-carboxylic acid
IUPAC: 4-(4-methoxyphenyl)benzoic acid
English name: 4'-METHOXY-BIPHENYL-4-CARBOXYLIC ACID
Molecular formula: C14H12O3
Molecular weight: 228.24

Names & synonyms

725-14-44'-methoxy[1,1'-biphenyl]-4-carboxylic acidDTXSID203748364'-methoxy(1,1'-biphenyl)-4-carboxylic acidRefChem:1069050DTXCID003258664'-Methoxy-[1,1'-biphenyl]-4-carboxylic acid4-(4-methoxyphenyl)benzoic Acid4'-methoxybiphenyl-4-carboxylic acidMFCD001857924'-Methoxy-biphenyl-4-carboxylic acid4'-methoxy-4-biphenylcarboxylic acid

Show more names

AKOS BAR-0018RARECHEM AL BE 1217CHEMBRDG-BB 55558524'-Methoxy-4-biphenylcarboxylicacid1,1'-Biphenyl]-4-carboxylicacid, 4'-methoxy-

4-biphenyl-(4'-methoxy)carboxylic acidCHEMBL1088814-(4-methoxy phenyl) benzoic acidBDBM500609794'-Methoxy -4-biphenylcarboxylic acidAB01333269-02BB 0222370SCHEMBL2043183

Database identifiers

CAS: 725-14-4
PubChem CID: 2759552
DTXSID: DTXSID20374836
ChEMBL

Properties

Computed structural properties

XLogP: 3.6
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: 248

Physicochemical properties

Melting point: 253 · 253-256°
Boiling point: 406.4 · 406.4±38.0 °C(Predicted)
Density: 1.193 · 1.193±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.28 · 4.28±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey: FDPKGXQCDURRBM-UHFFFAOYSA-N
SMILES: O=C(O)C(C=C1)=CC=C1C(C=C2)=CC=C2OC
CAS DataBase Reference: 725 · 725-14-4(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.