N-(3-amino-4-chlorophenyl)acetamide

• ChemBase ID: 23144
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(cc(NC(=O)C)ccc1Cl)N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: MIIPQGGYCFVDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)acetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)acetamide; 3′-Amino-4′-chloroacetanilide; 3′-氨基-4′-氯乙酰苯胺

Database IDs

• CAS Number: 51867-83-5
• EC Number: 257-485-9
• MDL Number: MFCD02093411
• PubChem SID: 24873864; 160986451
• PubChem CID: 103996

CALCULATED PROPERTIES

• Acid pKa: 14.250536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98574096
• LogD (pH = 7.4): 0.98607063
• Log P: 0.9860749
• Molar Refractivity: 50.4262 cm^3
• Polarizability: 18.24191 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 172-176 °C(lit.)
• Hydrophobicity(logP): 1.004

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: CH3C(O)NHC6H3(NH2)Cl

DETAILS

Sigma Aldrich - 516104

Packaging
25 g in glass bottle