methyl 3-bromo-4-methylbenzoate

• ChemBase ID: 69984
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1cc(c(cc1)C)Br)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
• InChIKey: MASRAGFWFYHMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-methylbenzoate
• IUPAC Traditional name: methyl 3-bromo-4-methylbenzoate
• Synonyms: 3-Bromo-4-methylbenzoic acid methyl ester; Methyl 3-bromo-p-toluate; Methyl 3-bromo-4-methylbenzoate; Methyl 3-bromo-4-methylbenzoate; 3-溴-4-甲基苯甲酸甲酯

Database IDs

• CAS Number: 104901-43-1
• MDL Number: MFCD00144769
• PubChem SID: 162035709
• PubChem CID: 7015747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2588968
• LogD (pH = 7.4): 3.2588968
• Log P: 3.2588968
• Molar Refractivity: 50.7473 cm^3
• Polarizability: 19.361326 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%; 99%