2,3-dichloro-N-phenylpropanamide

• ChemBase ID: 157852
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: c1ccc(cc1)NC(=O)C(CCl)Cl
• Canonical SMILES: ClCC(C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C9H9Cl2NO/c10-6-8(11)9(13)12-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
• InChIKey: TZDRAQXFGLPUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-phenylpropanamide
• IUPAC Traditional name: 2,3-dichloro-N-phenylpropanamide
• Synonyms: 2,3-Dichloropropionanilide; 二氯丙酰苯胺

Database IDs

• CAS Number: 17839-22-4
• MDL Number: MFCD00142791
• Beilstein Number: 2721087
• PubChem SID: 24869305; 162251988
• PubChem CID: 4612707

CALCULATED PROPERTIES

• Acid pKa: 13.28082
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.624746
• LogD (pH = 7.4): 2.6247456
• Log P: 2.624746
• Molar Refractivity: 54.7628 cm^3
• Polarizability: 20.747032 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H9Cl2NO

DETAILS

Sigma Aldrich - 45734

Legal Information
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