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

• ChemBase ID: 35417
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N1C(=O)Cc2c1ccc(c2)Cl
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)Cl
• InChI: InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: WWJLCYHYLZZXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-chloro-1,3-dihydroindol-2-one
• Synonyms: 5-Chlorooxindole; 5-Chloro-2-oxindole; 5-Chloro-1,3-dihydro-2H-indol-2-one; 5-Chloro-2-oxindole; 5-Chloro-2-indolinone; 5-Chlorooxindole; 5-Chlorooxindole; 5-Chloro-1,3-dihydro-2H-indol-2-one; 5-chloroindolin-2-one; 5-氯羟吲哚; 5-氯氧化吲哚; 5-氯吲哚-2-酮

Database IDs

• CAS Number: 25369-33-9; 17630-75-0
• EC Number: 412-200-9
• MDL Number: MFCD00191927
• PubChem SID: 160998724; 24847781
• PubChem CID: 152801

CALCULATED PROPERTIES

• Acid pKa: 11.779619
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6760947
• LogD (pH = 7.4): 1.6760768
• Log P: 1.6760949
• Molar Refractivity: 44.3897 cm^3
• Polarizability: 16.361097 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-197 °C(lit.); 194-197°C; 196-200°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43-52/53-62; 22-43-62-52/53
• Safety Statements: 2-22-36/37-61; 22-36/37-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H361f-H412; H361-H302-H317-H412
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

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

DETAILS

Sigma Aldrich - 127485

Packaging
1, 5 g in glass bottle