methyl 4-(4-bromophenyl)benzoate

• ChemBase ID: 40872
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: C(=O)(c1ccc(c2ccc(cc2)Br)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
• InChIKey: JHNMJLKCONRGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-bromophenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-bromophenyl)benzoate
• Synonyms: 4′-Bromobiphenyl-4-carboxylic acid methyl ester; Methyl 4-(4-bromophenyl)benzoate; Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate; Methyl 4-(4-bromophenyl)benzoate; 4'-Bromo-4-(methoxycarbonyl)biphenyl; Methyl 4'-bromo-[1,1'-biphenyl]-4-carboxylate; 4'-Bromobiphenyl-4-carboxylic acid methyl ester; Methyl 4'-bromobiphenyl-4-carboxylate; 4'-溴联苯-4-甲酸甲酯

Database IDs

• CAS Number: 89901-03-1
• MDL Number: MFCD00496638
• PubChem SID: 162045635
• PubChem CID: 737627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3927007
• LogD (pH = 7.4): 4.3927007
• Log P: 4.3927007
• Molar Refractivity: 70.8423 cm^3
• Polarizability: 28.361116 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-146 °C; 140-146°C; 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Light Sensitive
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C14H11BrO2

DETAILS

Sigma Aldrich - 722308

Packaging
1 g in glass bottle