(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 143166
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C1[C@H]2C[C@H]([C@@H]1C=C2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=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)/t5-,6+,7+/m0/s1
• InChIKey: FYGUSUBEMUKACF-RRKCRQDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: NC; (1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid; exo-5-Norbornenecarboxylic acid; (1R,2S,4R)-二环[2.2.1]庚-5-烯-2-羧酸; 外-5-降冰片烯羧酸

Database IDs

• CAS Number: 934-30-5
• MDL Number: MFCD00213362
• PubChem SID: 162237387
• PubChem CID: 721733

CALCULATED PROPERTIES

• Polarizability: 14.291222 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 40-44 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• RTECS: RB8195000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10O2

DETAILS

Sigma Aldrich - 718149

Packaging
1, 5 g in glass bottle