2-chloro-N-phenyl-N-(propan-2-yl)acetamide

• ChemBase ID: 129121
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: CC(C)N(c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N(c1ccccc1)C(C)C
• InChI: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: MFOUDYKPLGXPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenyl-N-(propan-2-yl)acetamide
• IUPAC Traditional name: propachlor
• Synonyms: 2-Chloro-N-isopropylacetanilide; Propachlor; 2-Chloro-N-isopropylacetanilide; Propachlor; 2-chloro-N-phenyl-N-(propan-2-yl)acetamide; 2-氯-N-异丙基乙酰苯胺; 毒草胺

Database IDs

• CAS Number: 1918-16-7
• EC Number: 217-638-2
• MDL Number: MFCD00078731
• Beilstein Number: 2103903
• PubChem SID: 24868007; 162223420; 24869168; 24899193
• PubChem CID: 4931
• Chemspider ID: 4762
• Wikipedia Title: Propachlor

CALCULATED PROPERTIES

• Acid pKa: 16.770527
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.385749
• LogD (pH = 7.4): 2.385749
• Log P: 2.385749
• Molar Refractivity: 57.9575 cm^3
• Polarizability: 22.550495 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Flash Point: 100 °C; 212 °F
• Hydrophobicity(logP): 2.558

Safety Information

• RTECS: AE1575000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36-43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C11H14ClNO

DETAILS

Sigma Aldrich - 45637

Legal Information
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