bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid

• ChemBase ID: 147723
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1ccc2c(c1)CC2C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c1cccc2
• InChI: InChI=1S/C9H8O2/c10-9(11)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2,(H,10,11)
• InChIKey: NYOXTUZNVYEODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid
• IUPAC Traditional name: bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid
• Synonyms: 1-Benzocyclobutenecarboxylic acid; bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid; 苯并环丁烯-1-羧酸

Database IDs

• CAS Number: 14381-41-0
• MDL Number: MFCD00001351
• PubChem SID: 162241907; 24859474
• PubChem CID: 302324

CALCULATED PROPERTIES

• Acid pKa: 4.2985253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53318334
• LogD (pH = 7.4): -1.2049596
• Log P: 1.7591072
• Molar Refractivity: 40.5781 cm^3
• Polarizability: 15.629495 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C; 75-77 °C(lit.)
• Hydrophobicity(logP): 1.419

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C9H8O2

DETAILS

Sigma Aldrich - 324884

Packaging
1 g in glass bottle
250 mg in glass bottle