methyl 4-chloro-3-methylbenzoate

• ChemBase ID: 89805
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(c1cc(c(cc1)Cl)C)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H9ClO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
• InChIKey: QOTGNXMPQNGYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-methylbenzoate
• IUPAC Traditional name: methyl 4-chloro-3-methylbenzoate
• Synonyms: 4-Chloro-3-methylbenzoic acid methyl ester; 4-Chloro-m-toluic acid methyl ester; Methyl 4-chloro-3-methylbenzoate; 2-Chloro-5-(methoxycarbonyl)toluene; Methyl 4-chloro-3-methylbenzoate; 4-氯-3-甲基苯甲酸甲酯

Database IDs

• CAS Number: 91367-05-4
• MDL Number: MFCD00151838
• PubChem SID: 162076661
• PubChem CID: 7015786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.094189
• LogD (pH = 7.4): 3.094189
• Log P: 3.094189
• Molar Refractivity: 47.9293 cm^3
• Polarizability: 18.40378 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.537; 1.5370

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%