N,N-bis(prop-2-en-1-yl)carbamoyl chloride

• ChemBase ID: 151355
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: C=CCN(CC=C)C(=O)Cl
• Canonical SMILES: C=CCN(C(=O)Cl)CC=C
• InChI: InChI=1S/C7H10ClNO/c1-3-5-9(6-4-2)7(8)10/h3-4H,1-2,5-6H2
• InChIKey: MGQPJLWKFQNTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(prop-2-en-1-yl)carbamoyl chloride
• IUPAC Traditional name: N,N-bis(prop-2-en-1-yl)carbamoyl chloride
• Synonyms: Diallylcarbamyl chloride; 二烯丙基氨基甲酰氯

Database IDs

• CAS Number: 25761-72-2
• MDL Number: MFCD02093718
• PubChem SID: 24874023; 162245509
• PubChem CID: 3449313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8862902
• LogD (pH = 7.4): 1.8862902
• Log P: 1.8862902
• Molar Refractivity: 43.2977 cm^3
• Polarizability: 16.22161 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214-220 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.069 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.48(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• 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 1760 8/PG 3

Product Information

• Purity: 97%
• Linear Formula: (H2C=CHCH2)2NCOCl

DETAILS

Sigma Aldrich - 518476

Packaging
5 g in glass bottle