1-(6-chloro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 153312
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: CC(=O)N1CCc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)N(CC2)C(=O)C
• InChI: InChI=1S/C10H10ClNO/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5H2,1H3
• InChIKey: XFRSLHFDUNREPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-6-chloroindoline; 1-乙酰基-6-氯吲哚啉

Database IDs

• CAS Number: 68748-67-4
• MDL Number: MFCD00057737
• PubChem SID: 162247451; 24891080
• PubChem CID: 4532224

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7189554
• LogD (pH = 7.4): 1.7189554
• Log P: 1.7189554
• Molar Refractivity: 52.1513 cm^3
• Polarizability: 20.032612 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C10H10ClNO