Basic information
- CAS
931-97-5- Standard SMILES
N#CC1(O)CCCCC1- InChIKey
ZDBRPNZOTCHLSP-UHFFFAOYSA-N- Molecular formula
- C7H11NO
- Average molar mass
- 125.17 g/mol
- Monoisotopic mass
- 125.08406397
Overview
Cyclohexanone cyanohydrin is a brown solid. (NTP, 1992)
Names & identifiers
- Preferred name
- 1-Cyano-1-hydroxycyclohexane
- IUPAC
- 1-hydroxycyclohexane-1-carbonitrile
- English name
- 1-Hydroxy-1-cyclohexanecarbonitrile
- Molecular formula
- C7H11NO
- Molecular weight
- 125.17
Names & synonyms
1-Hydroxycyclohexanecarbonitrile931-97-5Cyclohexanone cyanohydrin1-hydroxycyclohexane-1-carbonitrile1-Hydroxy-1-cyclohexanecarbonitrile1-Cyano-1-hydroxycyclohexaneCyclohexanone, cyanohydrinCyclohexanecarbonitrile, 1-hydroxy-1-HydroxycycloheptanecarbonitrileNSC 14493NSC 52190CCRIS 4608
Show more names
1-HYDROXY-CYCLOHEXANECARBONITRILE213-246-01-Hydroxy-1-cyanocyclohexaneCyclohexanone cyanohydrin 98%1-Hydroxy-cyclohexancarbonitrilCyclohexanone cyanohydrin, 98%,1-hydroxy-cyclohexanecarbonitril1-Hydroxy-1-cyclohexancarbonitril
DTXSID2024878EINECS 213-246-0BRN 1634973AI3-37039ON43942N5PNSC-14493NSC-52190DTXCID304878
Database identifiers
- CAS
931-97-5
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
SpringerMaterials PropertiesViscosity
Solubility10 to 50 mg/mL at 74.3 °F (NTP, 1992)
Boiling Point228 to 235 °F at 9 mmHg (NTP, 1992)
Melting Point93 to 97 °F (NTP, 1992)
Physical DescriptionCyclohexanone cyanohydrin is a brown solid. (NTP, 1992)
Physicochemical properties
- Melting point
- 32 · 32-35 °C (lit.)
- Boiling point
- 132 °C/19 · 132 °C/19 mmHg (lit.)
- Density
- 1.031 · 1.031
- refractive index
- 1.4693 · 1.4693
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- pka
- 11.45 · 11.45±0.20(Predicted)
- InChI
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 99 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT LabelPoison
Fire HazardsFlash point data regarding this compound are not available, however, it is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAlcohols and Polyols
Reactivity Profile
CYCLOHEXANONE CYANOHYDRIN is an a-hydroxonitrile. Incompatible with acids; mixing nitriles with strong oxidizing acids can lead to violent reactions. Incompatible with oxidizing agents such as peroxides and epoxides. Mixing with bases can produce poisonous and flammable hydrogen cyanide. May be hydrolyzed exothermically in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). May react vigorously with reducing agents.
Air and Water ReactionsWater soluble. Reacts slowly with water (NTP, 1992).
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclohexanecarbonitrile, 1-hydroxy-: ACTIVE
Applications
UsesCyclohexanone cyanohydrin was employed as substrate during high-throughput screening assay for hydroxynitrile lyase activity. It was used in preparation of 1-aminomethyl cyclohexanol via catalytic hydrogenation reaction.
General DescriptionBrown solid.
Upstream & downstream products
Downstream products
Suppliers69 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Related reactions
3 records
Compound notes
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