methyl 4-(3,4-dichlorophenyl)benzoate

• ChemBase ID: 42743
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: C(=O)(c1ccc(c2cc(c(cc2)Cl)Cl)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2O2/c1-18-14(17)10-4-2-9(3-5-10)11-6-7-12(15)13(16)8-11/h2-8H,1H3
• InChIKey: PQHQXJDNGVLETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,4-dichlorophenyl)benzoate
• IUPAC Traditional name: methyl 4-(3,4-dichlorophenyl)benzoate
• Synonyms: Methyl 3',4'-dichloro-[1,1'-biphenyl]-4-carboxylate; Methyl 3',4'-dichloro[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 886362-11-4
• MDL Number: MFCD08276964
• PubChem SID: 162047506
• PubChem CID: 18526057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8320374
• LogD (pH = 7.4): 4.8320374
• Log P: 4.8320374
• Molar Refractivity: 72.8291 cm^3
• Polarizability: 29.447187 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

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

Product Information

• Purity: >95%