N-(3,4-dichlorophenyl)propanamide

• ChemBase ID: 129126
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: Clc1ccc(NC(=O)CC)cc1Cl
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: LFULEKSKNZEWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)propanamide
• IUPAC Traditional name: 3',4'-dichloro-propionanilide
• Synonyms: Propanide; Propanil; 3′,4′-Dichloropropionanilide; Propanil; 3′,4′-二氯丙酰苯胺; 敌稗

Database IDs

• CAS Number: 709-98-8
• EC Number: 211-914-6
• MDL Number: MFCD00018149
• Beilstein Number: 2365645
• PubChem SID: 162223425; 24869172
• PubChem CID: 4933
• CHEMBL: 1222498
• Chemspider ID: 4764
• KEGG ID: C14229
• Wikipedia Title: Propanil

CALCULATED PROPERTIES

• Acid pKa: 13.898777
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1195815
• LogD (pH = 7.4): 3.1195812
• Log P: 3.1195815
• Molar Refractivity: 55.1575 cm^3
• Polarizability: 20.862705 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 225 ppm in water
• Apperance: White crystalline solid
• Melting Point: 91-93 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: UE4900000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 22-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• LD50: 1384 mg/kg (rat, oral)
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 45639

Legal Information
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