3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 141999
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: Cc1c2ccc(cc2oc(=O)c1Cl)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)Cl
• InChI: InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
• InChIKey: ODZHLDRQCZXQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: chlorferone
• Synonyms: 3-Chloro-4-methylumbelliferone; 3-Chloro-7-hydroxy-4-methylcoumarin; 3-氯-4-甲基伞形酮; 3-氯-7-羟基-4-甲基香豆素

Database IDs

• CAS Number: 6174-86-3
• EC Number: 228-217-8
• MDL Number: MFCD00006851
• PubChem SID: 162236231; 24882654
• PubChem CID: 5355079

CALCULATED PROPERTIES

• Acid pKa: 7.648099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4369173
• LogD (pH = 7.4): 2.247091
• Log P: 2.4399745
• Molar Refractivity: 52.6028 cm^3
• Polarizability: 20.03781 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-244 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C10H7ClO3

DETAILS

Sigma Aldrich - 640611

Packaging
1, 5 g in glass bottle