Cyclohexyl cyanoacetate
Basic information
- CAS
52688-11-6- Standard SMILES
N#CCC(=O)OC1CCCCC1- InChIKey
YESQLMJPTKPRSK-UHFFFAOYSA-N- Molecular formula
- C9H13NO2
- Average molar mass
- 167.2 g/mol
- Monoisotopic mass
- 167.09462866
Names & identifiers
- Preferred name
- Cyclohexyl cyanoacetate
- IUPAC
- cyclohexyl 2-cyanoacetate
- English name
- Cyclohexyl cyanoacetate
- Molecular formula
- C9H13NO2
- Molecular weight
- 167.21
Names & synonyms
Cyclohexyl cyanoacetateAcetic acid, cyano-, cyclohexyl esterEINECS 258-104-9AI3-07187DTXSID30200657NSC 69952RefChem:580808DTXCID60123148258-104-9cyclohexyl 2-cyanoacetate52688-11-6MFCD00014293
Show more names
CyclohexylcyanateCyanoacetic acid cyclohexyl esterAcetic acid, 2-cyano-, cyclohexyl ester
2-Cyano-acetic acid cyclohexyl esterSCHEMBL5357978CCA68811NSC69952NSC-69952AKOS001354572AS-58644SY067740
Database identifiers
- CAS
52688-11-6- PubChem CID
- 96357
- DTXSID
DTXSID30200657- EC Number
- 258-104-9
- Nikkaji
- J211.544A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 285.4 · 285.4±13.0℃ (760 Torr)
- Density
- 1.06 · 1.06±0.1 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.462 · 1.4620 (589.3 nm 20℃)
- Flash point
- 130.3 · 130.3±6.6℃
- storage temp.
- Store at room temperature
- pka
- 4.63 · 4.63±0.10(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
- Safety Statements
- 24 · 24-25
- HS Code
- 29269090 · 29269090
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 29269090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24-25
- Hazard statements
- H302-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Related reactions
1 records
Compound notes
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