methyl N-(3,5-dichlorophenyl)carbamate

• ChemBase ID: 86996
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: N(c1cc(cc(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-7-3-5(9)2-6(10)4-7/h2-4H,1H3,(H,11,12)
• InChIKey: FRSRGACXHCLBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(3,5-dichlorophenyl)carbamate
• IUPAC Traditional name: methyl N-(3,5-dichlorophenyl)carbamate
• Synonyms: 3,5-Dichlorophenylcarbamic acid methyl ester; Methyl (3,5-dichlorophenyl)carbamate; Methyl N-(3,5-dichlorophenyl)carbamate; 3,5-二氯苯基胺基甲酸甲酯

Database IDs

• CAS Number: 25217-43-0
• MDL Number: MFCD00126402
• PubChem SID: 162074112
• PubChem CID: 32842

CALCULATED PROPERTIES

• Acid pKa: 12.777207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0383368
• LogD (pH = 7.4): 3.0383348
• Log P: 3.0383368
• Molar Refractivity: 52.1542 cm^3
• Polarizability: 19.761646 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• 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%