Basic information
- CAS
80787-45-7- Standard SMILES
Nc1ccc(C(=O)OC2CCCCC2)cc1- InChIKey
OVZZSSYVRJEJQF-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Names & identifiers
- Preferred name
- Cyclohexyl 4-aminobenzoate
- IUPAC
- cyclohexyl 4-aminobenzoate
- English name
- cyclohexyl 4-aminobenzoate
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
cyclohexyl 4-aminobenzoateRefChem:33568380787-45-7Cyclohexyl 4-Aminobenzoate (90%)MFCD00626893starbld0005295Oprea1_322297Oprea1_667940SCHEMBL8084549DTXSID401346108BBL028830SBB015295
Show more names
Benzoic acid, 4-amino-, cyclohexyl ester
STK248008AKOS000108647NCGC00327112-01VS-08988CS-0319399ST50186175AB01321714-02Q63398497
Database identifiers
- CAS
80787-45-7- PubChem CID
- 700604
- DTXSID
DTXSID401346108- Nikkaji
- J46.698K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 205 °C · 205 °C(Press: 2 Torr)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 2.37 · 2.37±0.10(Predicted)
- form
- solid
- InChI
- 1S/C13H17NO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h6-9,12H,1-5,14H2
- InChIKey
- OVZZSSYVRJEJQF-UHFFFAOYSA-N
- SMILES
- O=C(C(C=C1)=CC=C1N)OC2CCCCC2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers1 total
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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