bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 79943
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O=C(C1C2CC(C1)CC2)O
• Canonical SMILES: OC(=O)C1CC2CC1CC2
• InChI: InChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)
• InChIKey: JESWDXIHOJGWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: bicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: Norbornane-2-carboxylic acid; Bicyclo[2.2.1]heptane-2-carboxylic acid 98%; Bicyclo[2.2.1]heptane-2-carboxylic acid; Norbornane-2-carboxylic acid; bicyclo[2.2.1]heptane-2-carboxylic acid; 二甲基降莰烷

Database IDs

• CAS Number: 824-62-4
• EC Number: 212-532-2
• MDL Number: MFCD00167749
• Beilstein Number: 2042631
• PubChem SID: 162044706
• PubChem CID: 79113

CALCULATED PROPERTIES

• Acid pKa: 4.642464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64283127
• LogD (pH = 7.4): -1.1345532
• Log P: 1.5559001
• Molar Refractivity: 36.5399 cm^3
• Polarizability: 14.538126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40°C; 61 - 63°C; ca 40°C
• Boiling Point: 134-136°C/16mm; 134-136°C/16mm
• Flash Point: >100°C; >100°C(212°F)
• Refractive Index: 1.4855
• Hydrophobicity(logP): 1.592

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 98%, predominantly endo isomer

DETAILS

Apollo Scientific Ltd - OR22442

Predominantly endo