methyl 4-(4-aminophenyl)benzoate

• ChemBase ID: 40898
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(c1ccc(c2ccc(N)cc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)N
• InChI: InChI=1S/C14H13NO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,15H2,1H3
• InChIKey: KKPVZEJEFMQVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-aminophenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-aminophenyl)benzoate
• Synonyms: Methyl 4'-amino[1,1'-biphenyl]-4-carboxylate; Methyl 4'-amino-[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 5730-76-7
• MDL Number: MFCD02628073
• PubChem SID: 162045661
• PubChem CID: 737635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7854702
• LogD (pH = 7.4): 2.7949007
• Log P: 2.7950222
• Molar Refractivity: 67.9199 cm^3
• Polarizability: 26.865238 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 182 °C; 179-182°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%