1-cyanocyclopropane-1-carboxylic acid

• ChemBase ID: 7866
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: C1C(C1)(C(=O)O)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)O
• InChI: InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
• InChIKey: KSJJMSKNZVXAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanocyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-cyanocyclopropane-1-carboxylic acid
• Synonyms: 1-cyanocyclopropane-1-carboxylic acid; 1-Cyano-1-cyclopropanecarboxylic acid; 1-Cyanocyclopropanecarboxylic acid; 1-氰基-1-环丙烷羧酸

Database IDs

• CAS Number: 6914-79-0
• MDL Number: MFCD00190651
• PubChem SID: 24861156; 160971173
• PubChem CID: 2733259

CALCULATED PROPERTIES

• Acid pKa: 2.3184428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.658717
• LogD (pH = 7.4): -3.1553514
• Log P: 0.36210626
• Molar Refractivity: 25.2404 cm^3
• Polarizability: 9.68431 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 °C(lit.); 143-149°C; 148 - 150 °C
• Boiling Point: 142-144°C

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45; 9-20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: >95%; 97%; 98%
• Linear Formula: NCC3H4CO2H

DETAILS

Sigma Aldrich - 343390

Packaging
5 g in glass bottle