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

• ChemBase ID: 148824
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C1[C@@H]2CC([C@H]1C=C2)C(=O)O
• Canonical SMILES: OC(=O)C1C[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?/m1/s1
• InChIKey: FYGUSUBEMUKACF-JEAXJGTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 5-Norbornene-2-carboxylic acid, mixture of endo and exo, predominantly endo; 5-降冰片烯-2-羧酸，内型和外型混合物，主要为内型

Database IDs

• CAS Number: 120-74-1
• EC Number: 204-422-8
• MDL Number: MFCD00085356
• PubChem SID: 162242998; 24868278
• PubChem CID: 10855523

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

• Boiling Point: 136-138 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.129 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H10O2

DETAILS

Sigma Aldrich - 446440

Packaging
25 mL in glass bottle