3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

• ChemBase ID: 80615
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O1c2c(ccc(c2)C(=O)O)OCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H10O4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2,(H,11,12)
• InChIKey: MQSSBVLREFSMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid; 7-Carboxy-3,4-dihydro-2H-1,5-benzodioxepine; 3,4-Dihydro-2H-1,5-benzodioxepine-7-carboxylic acid 98%; 3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylic acid; 3,4-(Trimethylenedioxy)benzoic acid; 3,4-Dihydro-2H-1,5-benzodioxepin-7-carboxylic acid; 3,4-二氢-2H-1,5-苯并二氧环丙-7-羧酸

Database IDs

• CAS Number: 20825-89-2; 33632-74-5
• MDL Number: MFCD00276310
• PubChem SID: 162067735
• PubChem CID: 2776383

CALCULATED PROPERTIES

• Acid pKa: 4.1377273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17386708
• LogD (pH = 7.4): -1.870924
• Log P: 1.203921
• Molar Refractivity: 49.137 cm^3
• Polarizability: 18.85922 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C; 145.2-147.3°C; 146-148°C
• Hydrophobicity(logP): 2.09

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%