2-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]acetic acid

• ChemBase ID: 148365
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1C[C@H]2C[C@@H]1CC2CC(=O)O
• Canonical SMILES: OC(=O)CC1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)/t6-,7+,8?/m1/s1
• InChIKey: FYHBMPWRHCWNBC-KVARREAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]acetic acid
• IUPAC Traditional name: (1S,4R)-bicyclo[2.2.1]heptan-2-ylacetic acid
• Synonyms: 2-Norbornaneacetic acid; 2-降莰烷乙酸

Database IDs

• CAS Number: 1007-01-8
• EC Number: 213-747-4
• MDL Number: MFCD00167582
• PubChem SID: 24847773; 162242541
• PubChem CID: 11457802

CALCULATED PROPERTIES

• Acid pKa: 4.776199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9462391
• LogD (pH = 7.4): -0.8294642
• Log P: 1.7445016
• Molar Refractivity: 41.115 cm^3
• Polarizability: 16.371702 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-108 °C/3 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.065 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4827(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H14O2

DETAILS

Sigma Aldrich - 127264

Packaging
5 g in glass bottle