3-chloro-2H-chromen-2-one

• ChemBase ID: 139334
• Molecular Formular: C9H5ClO2
• Molecular Mass: 180.5878
• Monoisotopic Mass: 179.99780708
• SMILES: c1ccc2c(c1)cc(c(=O)o2)Cl
• Canonical SMILES: O=c1oc2ccccc2cc1Cl
• InChI: InChI=1S/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
• InChIKey: CKCOPMSBJBNBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2H-chromen-2-one
• IUPAC Traditional name: 3-chlorochromen-2-one
• Synonyms: 3-Chlorocoumarin; 3-氯香豆素

Database IDs

• CAS Number: 92-45-5
• MDL Number: MFCD00024073
• PubChem SID: 24880999; 162233582
• PubChem CID: 96133

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4441452
• LogD (pH = 7.4): 2.4441452
• Log P: 2.4441452
• Molar Refractivity: 46.3399 cm^3
• Polarizability: 17.560345 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C(lit.); 121-125°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5ClO2

DETAILS

Sigma Aldrich - 579572

Packaging
1 g in glass bottle