N-(4-chlorobutyl)-N-methylcarbamoyl chloride

• ChemBase ID: 145828
• Molecular Formular: C6H11Cl2NO
• Molecular Mass: 184.06364
• Monoisotopic Mass: 183.02176934
• SMILES: CN(CCCCCl)C(=O)Cl
• Canonical SMILES: ClCCCCN(C(=O)Cl)C
• InChI: InChI=1S/C6H11Cl2NO/c1-9(6(8)10)5-3-2-4-7/h2-5H2,1H3
• InChIKey: ROURDRSMKIGWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorobutyl)-N-methylcarbamoyl chloride
• IUPAC Traditional name: N-(4-chlorobutyl)-N-methylcarbamoyl chloride
• Synonyms: N-(4-Chlorobutyl)-N-methylcarbamyl chloride; N-(4-氯丁基)-N-甲基氨基甲酰氯

Database IDs

• CAS Number: 302912-48-7
• MDL Number: MFCD02683465
• PubChem SID: 162240030; 24877730
• PubChem CID: 4647603

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6656028
• LogD (pH = 7.4): 1.6656028
• Log P: 1.6656028
• Molar Refractivity: 43.8256 cm^3
• Polarizability: 16.785673 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.23 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: Cl(CH2)4N(CH3)COCl

DETAILS

Sigma Aldrich - 530115

Packaging
5 mL in glass bottle