2-chloro-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 117796
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: C(=O)(N(CC=C)CC=C)CCl
• Canonical SMILES: ClCC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2
• InChIKey: MDBGGTQNNUOQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N,N-diallylacetamide
• Synonyms: N,N-Diallyl-2-chloroacetamide; Allidochlor; N,N-diallyl-2-chloroacetamide; 2-chloro-N,N-bis(prop-2-en-1-yl)acetamide; N,N-二烯丙基-2-氯乙酰胺; 草毒死

Database IDs

• CAS Number: 93-71-0
• EC Number: 202-270-7
• MDL Number: MFCD00034186
• Beilstein Number: 1761616
• PubChem SID: 24868765; 162089490
• PubChem CID: 7157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4169073
• LogD (pH = 7.4): 1.4169073
• Log P: 1.4169073
• Molar Refractivity: 47.3379 cm^3
• Polarizability: 18.019735 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F
• Partition Coefficient: 1.492
• Hydrophobicity(logP): 1.359

Safety Information

• RTECS: AB5250000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21/22-36/38-51/53
• Safety Statements: 26-28-36/37/39-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 95+%; null%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H12ClNO

DETAILS

Sigma Aldrich - 45318

Legal Information
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