6-chloro-8-nitro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 253815
• Molecular Formular: C10H8ClNO5
• Molecular Mass: 257.62722
• Monoisotopic Mass: 257.00910004
• SMILES: c1([N+](=O)[O-])c2c(CC(C(=O)O)CO2)cc(c1)Cl
• Canonical SMILES: OC(=O)C1COc2c(C1)cc(cc2[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H8ClNO5/c11-7-2-5-1-6(10(13)14)4-17-9(5)8(3-7)12(15)16/h2-3,6H,1,4H2,(H,13,14)
• InChIKey: RYTMVTXXMSRLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-nitro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-8-nitro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 6-chloro-8-nitrochromane-3-carboxylic acid

Database IDs

• MDL Number: MFCD08442672
• PubChem SID: 164309725
• PubChem CID: 16228905

CALCULATED PROPERTIES

• Acid pKa: 2.918022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31396374
• LogD (pH = 7.4): -1.2608384
• Log P: 2.2227125
• Molar Refractivity: 58.6472 cm^3
• Polarizability: 22.136131 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%