methyl 4-(4-chlorophenyl)benzoate

• ChemBase ID: 40886
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: C(=O)(c1ccc(c2ccc(cc2)Cl)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
• InChIKey: UJIUMBFXWGXMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chlorophenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-chlorophenyl)benzoate
• Synonyms: 4′-Chlorobiphenyl-4-carboxylic acid methyl ester; Methyl 4-(4-chlorophenyl)benzoate; Methyl 4-(4-chlorophenyl)benzoate; Methyl 4'-chloro-[1,1'-biphenyl]-4-carboxylate; Methyl 4'-chloro[1,1'-biphenyl]-4-carboxylate; 4'-Chlorobiphenyl-4-carboxylic acid methyl ester; Methyl 4'-chlorobiphenyl-4-carboxylate; 4′-氯联苯-4-羧酸甲酯; 4-(4-氯苯基)苯甲酸甲酯; 4'-氯联苯-4-甲酸甲酯

Database IDs

• CAS Number: 89901-02-0
• MDL Number: MFCD04117794
• PubChem SID: 162045649
• PubChem CID: 737630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.227993
• LogD (pH = 7.4): 4.227993
• Log P: 4.227993
• Molar Refractivity: 68.0243 cm^3
• Polarizability: 27.560362 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C; 115-120 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C14H11ClO2

DETAILS

Sigma Aldrich - 722294

Packaging
1 g in glass bottle