methyl 2,6-dichlorobenzoate

• ChemBase ID: 74171
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: O(C(=O)c1c(cccc1Cl)Cl)C
• Canonical SMILES: COC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
• InChIKey: HEYGSGDIWJDORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichlorobenzoate
• IUPAC Traditional name: methyl 2,6-dichlorobenzoate
• Synonyms: 2,6-Dichlorobenzoic acid methyl ester; Methyl 2,6-dichlorobenzoate; Methyl 2,6-dichlorobenzoate; 2,6-二氯苯甲酸甲酯

Database IDs

• CAS Number: 14920-87-7
• MDL Number: MFCD01313701
• PubChem SID: 162039090
• PubChem CID: 599542

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: 18.619276 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-30°C
• Boiling Point: 136-138°C/15mm; 250°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%