methyl 3,5-dichlorobenzoate

• ChemBase ID: 10280
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1(cc(cc(c1)C(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
• InChIKey: BTEVDFJXGLQUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dichlorobenzoate
• IUPAC Traditional name: methyl 3,5-dichlorobenzoate
• Synonyms: Methyl 3,5-dichlorobenzoate 98%; 3,5-Dichlorobenzoic acid methyl ester; Methyl 3,5-dichlorobenzoate; Methyl 3,5-dichlorobenzoate; 3,5-二氯苯甲酸甲酯

Database IDs

• CAS Number: 2905-67-1
• MDL Number: MFCD00032710
• PubChem SID: 160973587
• PubChem CID: 76192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.184812
• LogD (pH = 7.4): 3.184812
• Log P: 3.184812
• Molar Refractivity: 47.6929 cm^3
• Polarizability: 18.584661 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• 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: 98%; TECH