methyl 3,4-dichlorobenzoate

• ChemBase ID: 39665
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: C(=O)(c1cc(c(cc1)Cl)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
• InChIKey: WICGATIORFSOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dichlorobenzoate
• IUPAC Traditional name: methyl 3,4-dichlorobenzoate
• Synonyms: Methyl 3,4-dichlorobenzenecarboxylate; methyl 3,4-dichlorobenzoate; 3,4-Dichlorobenzoic acid methyl ester; Methyl 3,4-dichlorobenzoate; 3,4-二氯苯甲酸甲酯

Database IDs

• CAS Number: 2905-68-2
• MDL Number: MFCD00018165
• PubChem SID: 161002972
• PubChem CID: 76193

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: 18.613436 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 46 - 48 °C; 46-48°C
• Hydrophobicity(logP): 3.417

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%; 95%; 95+%; 97%