2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase ID: 17362
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: c12C(NC(=O)CCl)CCCc1cccc2
• Canonical SMILES: ClCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C12H14ClNO/c13-8-12(15)14-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11H,3,5,7-8H2,(H,14,15)
• InChIKey: SLQUITRGZWAZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• Synonyms: 2-Chloro-N-(1,2,3,4-tetrahydro-naphthalen-1-yl)-acetamide

Database IDs

• MDL Number: MFCD03150772
• PubChem SID: 160980669
• PubChem CID: 3161244

CALCULATED PROPERTIES

• Acid pKa: 12.020768
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4439974
• LogD (pH = 7.4): 2.4439883
• Log P: 2.4439976
• Molar Refractivity: 60.9102 cm^3
• Polarizability: 23.597418 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false