1-hydroxycyclohexane-1-carbonitrile

• ChemBase ID: 146465
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1CCC(CC1)(C#N)O
• Canonical SMILES: N#CC1(O)CCCCC1
• InChI: InChI=1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2
• InChIKey: ZDBRPNZOTCHLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxycyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-hydroxycyclohexane-1-carbonitrile
• Synonyms: 1-Hydroxycyclohexanecarbonitrile; 1-Hydroxy-1-cyclohexanecarbonitrile; Cyclohexanone cyanohydrin; 1-羟基-1-环己烷甲腈; 环己酮氰醇

Database IDs

• CAS Number: 931-97-5
• EC Number: 213-246-0
• MDL Number: MFCD00003818
• PubChem SID: 24859569; 162240661
• PubChem CID: 13610

CALCULATED PROPERTIES

• Acid pKa: 12.228017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0447727
• LogD (pH = 7.4): 1.0447663
• Log P: 1.0447727
• Molar Refractivity: 34.3792 cm^3
• Polarizability: 13.362658 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35 °C(lit.); 34-36°C
• Boiling Point: 132 °C/19 mmHg(lit.); 132°C/19mm
• Flash Point: 118 °C; 118°C(244°F); 244.4 °F
• Density: 1.031
• Refractive Index: 1.4690

Safety Information

• RTECS: GU7710000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 28; 28-50/53
• Safety Statements: 20-28-36/37-45-57; 45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H300-H400-H410
• GHS Precautionary statements: P264-P301 + P310; P273-P264-P301+P310-P321-P405-P501A
• 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 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: HOC6H10CN

DETAILS

Sigma Aldrich - 326186

Packaging
10 g in glass bottle