6-chloro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 142191
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: c1cc2c(cc1Cl)C(=O)CCO2
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H7ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: LLTDYHFVIVSQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-Chloro-4-chromanone; 6-Chlorochroman-4-one; 6-CHLOROCHROMAN-4-ONE; 6-氯苯并二氢吡喃-4-酮; 6-氯色烷-4-酮

Database IDs

• CAS Number: 37674-72-9
• EC Number: 253-611-1
• MDL Number: MFCD00024070
• Beilstein Number: 124218
• PubChem SID: 24883095; 162236421
• PubChem CID: 95273

CALCULATED PROPERTIES

• Acid pKa: 14.251123
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9156085
• LogD (pH = 7.4): 1.9156084
• Log P: 1.9156085
• Molar Refractivity: 45.8691 cm^3
• Polarizability: 17.746367 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C; 97-102 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H7ClO2

DETAILS

Sigma Aldrich - 640476

Packaging
1, 5 g in glass bottle