N,N-dibutylcarbamoyl chloride

• ChemBase ID: 60620
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: N(C(=O)Cl)(CCCC)CCCC
• Canonical SMILES: CCCCN(C(=O)Cl)CCCC
• InChI: InChI=1S/C9H18ClNO/c1-3-5-7-11(9(10)12)8-6-4-2/h3-8H2,1-2H3
• InChIKey: OSWBZCCZJXCOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutylcarbamoyl chloride
• IUPAC Traditional name: N,N-dibutylcarbamoyl chloride
• Synonyms: Dibutylcarbamyl chloride; Dibutylcarbamic chloride; 二丁基氨基甲酰氯

Database IDs

• CAS Number: 13358-73-1
• EC Number: 236-410-3
• MDL Number: MFCD00015740
• PubChem SID: 24874025; 162026361
• PubChem CID: 83371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0715885
• LogD (pH = 7.4): 3.0715885
• Log P: 3.0715885
• Molar Refractivity: 52.7195 cm^3
• Polarizability: 20.382841 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 257-260 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.985 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: FD2230000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)3]2NCOCl