Benzoic acid, compd. with cyclohexanamine (1:1)
Basic information
- CAS
3129-92-8- Standard SMILES
NC1CCCCC1.O=C(O)c1ccccc1- InChIKey
CIFYUXXXOJJPOL-UHFFFAOYSA-N- Molecular formula
- C7H6O2.C6H13N
- Average molar mass
- 221.29 g/mol
- Monoisotopic mass
- 221.14157885
Names & identifiers
- Preferred name
- Benzoic acid, compd. with cyclohexanamine (1:1)
- IUPAC
- benzoic acid;cyclohexanamine
- English name
- Cyclohexylamine benzoate
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
Cyclohexylamine benzoate3129-92-8Cyclohexylammonium benzoateN-Cyclohexylammonium benzoateEINECS 221-516-4NSC 211025Benzoic acid, compound with cyclohexylamine (1:1)RefChem:566133DTXCID0038330Benzoic acid, compd. with cyclohexylamine (1:1) (8CI)221-516-4DTXSID4062856
Show more names
cyclohexylammoniumbenzoateCyclohexyl-ammoniumbenzoaten-cyclohexylammoniumbenzoatebenzoicacid,compd.withcyclohexylamine(1:1)benzoicacid,compd.withcyclohexanamine(1:1)
Cyclohexanamine benzoatebenzoic acid;cyclohexanamineNSC-211025JUB9DT2JK8SCHEMBL597061CIFYUXXXOJJPOL-UHFFFAOYSA-NNSC211025AKOS016010115
Database identifiers
- CAS
3129-92-8- PubChem CID
- 197016
- UNII
- JUB9DT2JK8
- EC Number
- 221-516-4
Properties
Computed structural properties
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Melting point
- 177 °C · 177 °C
- Boiling point
- 230.5 ℃[at · 230.5℃[at 101 325 Pa]
- Density
- 0.577 · 0.577[at 20℃]
- vapor pressure
- 3.599 hPa · 3.599hPa at 21.1℃
- storage temp.
- 2 · 2-8°C
- Water Solubility
- 105 g/L · 105g/L at 20℃
- LogP
- 1.22 at · 1.22 at 20℃
- FDA UNII
- 9 DT2JK8 · JUB9DT2JK8
- EPA Substance Registry System
- Cyclohexylamine benzoate (3129-92-8)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H319-H228
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P210-P240-P241-P280-P370+P378-P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 28.2% (24 of 85) of reports.
Warning
H302 (71.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 85 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, compound with cyclohexanamine (1:1)
REACH registered substance: Benzoic acid, compound with cyclohexylamine (1:1) (EC: 221-516-4)
Benzoic acid, compd. with cyclohexanamine (1:1): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (71.8%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- Hazard statements
- H302-H319-H228
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P210-P240-P241-P280-P370+P378-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, compd. with cyclohexanamine (1:1): ACTIVE
Suppliers
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Related reactions
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Compound notes
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