bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 70556
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C12C(CC(C=C1)C2)C(=O)O
• Canonical SMILES: OC(=O)C1CC2CC1C=C2
• InChI: InChI=1S/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)
• InChIKey: FYGUSUBEMUKACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid; Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid; 5-Norbornene-2-carboxylic acid, predominantly endo isomer; 5-Norbornene-2-carboxylic acid; 5-降冰片烯-2-甲酸

Database IDs

• CAS Number: 120-74-1
• EC Number: 204-422-8
• MDL Number: MFCD00085356
• Beilstein Number: 637167
• PubChem SID: 162036271
• PubChem CID: 78949

CALCULATED PROPERTIES

• Acid pKa: 4.5561824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2044758
• LogD (pH = 7.4): -1.569031
• Log P: 1.1939784
• Molar Refractivity: 37.6565 cm^3
• Polarizability: 14.291222 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow liquid
• Boiling Point: 136-138°C/14mm
• Flash Point: >110°C(230°F)
• Density: 1.129
• Refractive Index: 1.4940

Safety Information

• Storage Warning: IRRITANT
• UN Number: 3265; UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• 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%; 95+%; 97%; 99%