6-chloro-2H-chromene-3-carboxylic acid

• ChemBase ID: 41303
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C10H7ClO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: ZRCGKWSNRRTAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2H-chromene-3-carboxylic acid
• Synonyms: 6-Chloro-2H-chromene-3-carboxylic acid; 6-Chloro-2H-chromene-3-carboxylic acid; 6-Chloro-2H-1-benzopyran-3-carboxylic acid

Database IDs

• CAS Number: 83823-06-7
• MDL Number: MFCD00052362
• PubChem SID: 162046066
• PubChem CID: 596929

CALCULATED PROPERTIES

• Acid pKa: 3.3760555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10536331
• LogD (pH = 7.4): -1.1930282
• Log P: 2.215816
• Molar Refractivity: 52.1984 cm^3
• Polarizability: 19.905434 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C; 240 - 242 °C; 240-242°C
• Partition Coefficient: 2.376
• Hydrophobicity(logP): 2.827

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%