6-chloro-7-methyl-4H-chromen-4-one

• ChemBase ID: 139022
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: Cc1cc2c(cc1Cl)c(=O)cco2
• Canonical SMILES: Clc1cc2c(=O)ccoc2cc1C
• InChI: InChI=1S/C10H7ClO2/c1-6-4-10-7(5-8(6)11)9(12)2-3-13-10/h2-5H,1H3
• InChIKey: UQXYHMICNLSDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-methyl-4H-chromen-4-one
• IUPAC Traditional name: 6-chloro-7-methylchromen-4-one
• Synonyms: 6-Chloro-7-methylchromone; 6-氯-7-甲基色酮

Database IDs

• CAS Number: 67029-84-9
• MDL Number: MFCD00239401
• PubChem SID: 162233273
• PubChem CID: 688707

CALCULATED PROPERTIES

• Acid pKa: 15.507208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7869465
• LogD (pH = 7.4): 2.7869465
• Log P: 2.7869465
• Molar Refractivity: 51.1341 cm^3
• Polarizability: 19.254461 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-172°C; 171-173 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C10H7ClO2