Methyl 4-biphenylcarboxylate

HCID 69757

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Basic information

CAS: 720-75-2
Standard SMILES: COC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GATUGNVDXMYTJX-UHFFFAOYSA-N
Molecular formula: C14H12O2
Average molar mass: 212.24 g/mol
Monoisotopic mass: 212.08372962

Names & identifiers

Preferred name: Methyl 4-biphenylcarboxylate
IUPAC: methyl 4-phenylbenzoate
English name: Methyl 4-phenylbenzoate
Molecular formula: C14H12O2
Molecular weight: 212.24

Names & synonyms

Methyl 4-biphenylcarboxylateMethyl 4-phenylbenzoateMethyl [1,1'-biphenyl]-4-carboxylateMethyl biphenyl-4-carboxylateMethyl-4-phenylbenzoateMethyl (1,1'-biphenyl)-4-carboxylateY85RBC5X3U[1,1'-Biphenyl]-4-carboxylic acid, methyl esterp-Phenylbenzoic acid methyl esterNSC-16285NSC-234749(1,1'-Biphenyl)-4-carboxylic acid, methyl ester

Show more names

AKOS 213-157TIMTEC-BB SBB008282RARECHEM AL BF 0106METHYL-P-PHENYL BENZOATEP-PHENYLBENZOIC ACID-OME4-(Methoxycarbonyl)biphenyl

DTXSID8061054RefChem:157593DTXCID9047174GATUGNVDXMYTJX-UHFFFAOYSA-N720-75-2Methyl p-phenylbenzoateMFCD000172004-Biphenylcarboxylic acid, methyl ester

Database identifiers

CAS: 720-75-2
PubChem CID: 69757
DTXSID: DTXSID8061054
UNII: Y85RBC5X3U
EC Number: 211-954-4
Nikkaji: J21.982G

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 223

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 118 °C · 118°C
Boiling point: 110 · 110-130 °C(Press: 3 Torr)
Density: 1.101 · 1.101±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder
Appearance: Off-white to light yellow Solid
BRN: 1954046 · 1954046
InChI: InChI=1S/C14H12O2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKey: GATUGNVDXMYTJX-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=C(C(OC)=O)C=C1
CAS DataBase Reference: 720 · 720-75-2(CAS DataBase Reference)
FDA UNII: 85 RBC5X3U · Y85RBC5X3U
NIST Chemistry Reference: -4 · Methyl biphenyl-4-carboxylate(720-75-2)
EPA Substance Registry System: 1 · [1,1'-Biphenyl]-4-carboxylic acid, methyl ester (720-75-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids