3-chloro-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 40013
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: C(=O)(c1cc(Cl)ccc1)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C10H10ClNO/c1-2-6-12-10(13)8-4-3-5-9(11)7-8/h2-5,7H,1,6H2,(H,12,13)
• InChIKey: AYYLDFQIHWYQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-chloro-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-Allyl-3-chlorobenzenecarboxamide

Database IDs

• CAS Number: 35306-52-6
• MDL Number: MFCD01181345
• PubChem SID: 162044776
• PubChem CID: 3258489

CALCULATED PROPERTIES

• Acid pKa: 14.583421
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3828564
• LogD (pH = 7.4): 2.3828566
• Log P: 2.3828566
• Molar Refractivity: 54.0006 cm^3
• Polarizability: 20.31094 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 47 °C; 44-47°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%