methyl N-(3,4-dichlorophenyl)carbamate

• ChemBase ID: 158232
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: COC(=O)Nc1ccc(c(c1)Cl)Cl
• Canonical SMILES: COC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
• InChIKey: WOZQBERUBLYCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(3,4-dichlorophenyl)carbamate
• IUPAC Traditional name: methyl N-(3,4-dichlorophenyl)carbamate
• Synonyms: Methyl N-(3,4-dichlorophenyl)carbamate; Swep; N-(3,4-二氯苯基)氨基甲酸甲酯; 灭草灵

Database IDs

• CAS Number: 1918-18-9
• MDL Number: MFCD00018142
• Beilstein Number: 2805600
• PubChem SID: 162252368; 24869216
• PubChem CID: 15969

CALCULATED PROPERTIES

• Acid pKa: 12.930878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0383368
• LogD (pH = 7.4): 3.0383356
• Log P: 3.0383368
• Molar Refractivity: 52.1542 cm^3
• Polarizability: 19.784788 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FD8750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H7Cl2NO2

DETAILS

Sigma Aldrich - 45666

Legal Information
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