6-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 78345
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N1c2cc(ccc2CC1=O)Cl
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)Cl
• InChI: InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
• InChIKey: CENVPIZOTHULGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-1,3-dihydroindol-2-one
• Synonyms: 6-Chloro-2-indolinone; 6-Chlorooxindole; 6-Chlorooxindole; 6-chloroindolin-2-one; 6-Chlorooxindole; 6-Chloro-2-oxindole; 6-Chloroindolin-2-one; 6-Chloro-1,3-dihydro-2H-indol-2-one; 6-Chloro-2-oxindole 98%; 6-chloro-2,3-dihydro-1H-indol-2-one; 6-氯羟基吲哚; 6-氯羟吲哚; 6-氯氧化吲哚

Database IDs

• CAS Number: 56341-37-8
• MDL Number: MFCD00209962
• PubChem SID: 162043114; 24882761
• PubChem CID: 736344

CALCULATED PROPERTIES

• Acid pKa: 11.932064
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6760947
• LogD (pH = 7.4): 1.6760821
• Log P: 1.6760949
• Molar Refractivity: 44.3897 cm^3
• Polarizability: 16.36473 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-199 °C(lit.); 195-199°C; 195-199°C; 49 - 51°C
• Hydrophobicity(logP): 1.678

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 24-37; 37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H317; H302-H317
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClNO

DETAILS

Sigma Aldrich - 636215

Packaging
5, 25 g in glass bottle