3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 101142
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1(C(=O)O)Cc2c(OC1)cccc2
• Canonical SMILES: OC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C10H10O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-4,8H,5-6H2,(H,11,12)
• InChIKey: UGAGZMGJJFSKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 3-chromanecarboxylic acid; 3,4-Dihydro-2H-1-benzopyran-3-carboxylic acid; Chroman-3-carboxylic acid; chromane-3-carboxylic acid; chroman-3-carboxylic acid

Database IDs

• CAS Number: 115822-57-6
• MDL Number: MFCD03783554
• PubChem SID: 162087494
• PubChem CID: 2795458

CALCULATED PROPERTIES

• Acid pKa: 4.0439997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21139699
• LogD (pH = 7.4): -1.4546077
• Log P: 1.6786836
• Molar Refractivity: 46.5177 cm^3
• Polarizability: 18.168518 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121°C
• Hydrophobicity(logP): 1.638

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Classification: Derivatives & analogs of Natural Compounds