Benzoic acid, 3-((ethylamino)carbonyl)-
Basic information
- CAS
126926-33-8- Standard SMILES
CCNC(=O)c1cccc(C(=O)O)c1- InChIKey
KLAYVYFJJVHZEM-UHFFFAOYSA-N- Molecular formula
- C10H11NO3
- Average molar mass
- 193.2 g/mol
- Monoisotopic mass
- 193.07389321
Names & identifiers
- Preferred name
- Benzoic acid, 3-((ethylamino)carbonyl)-
- IUPAC
- 3-(ethylcarbamoyl)benzoic acid
- English name
- 3-[(ethylamino)carbonyl]benzoic acid
- Molecular formula
- C10H11NO3
- Molecular weight
- 193.2
Names & synonyms
3-(ethylcarbamoyl)benzoic acid126926-33-8Benzoic acid, 3-((ethylamino)carbonyl)-m-((Ethylamino)carbonyl)benzoic acidDTXSID90155336RefChem:565750DTXCID8077827849-407-2N-Ethyl Benzamid-3-carboxylate3-[(ethylamino)carbonyl]Benzoic acid3-[(Ethylamino)carbonyl]-benzoic Acid3-(ethylcarbamoyl)benzoicacid
Show more names
DEET acid
orb19864283-(ethylcarbamoyl) benzoic acidSCHEMBL13702421KLAYVYFJJVHZEM-UHFFFAOYSA-NBFA92633MFCD12173486MSK172272AKOS009498438
Database identifiers
- CAS
126926-33-8- PubChem CID
- 182767
- DTXSID
DTXSID90155336- EC Number
- 849-407-2
- Nikkaji
- J734.965C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 227 °C · 227 °C
- Boiling point
- 411.1 · 411.1±28.0 °C(Predicted)
- Density
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.99 · 3.99±0.10(Predicted)
- color
- Off-White to Pale Brown
- Stability
- Hygroscopic
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H302-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H302-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesN-Ethyl Benzamid-3-carboxylate is an impurity of DEET (D228500), which is an insect repellent.
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Related reactions
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Compound notes
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