Basic information
- CAS
702642-79-3- Standard SMILES
CCc1cc(C(=O)O)ccc1[N+](=O)[O-]- InChIKey
GCBJQRVOUOGOKE-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- 3-Ethyl-4-nitrobenzoesaeure
- IUPAC
- 3-ethyl-4-nitrobenzoic acid
- English name
- Benzoic acid, 3-ethyl-4-nitro- (9CI)
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
702642-79-3RefChem:5013953-Ethyl-4-nitrobenzoesaeure688-132-03-ethyl-4-nitrobenzoic acid3-ethyl-4-nitro-benzoic acidSCHEMBL1609806GCBJQRVOUOGOKE-UHFFFAOYSA-NBENZOIC ACID, 3-ETHYL-4-NITRO-DB-285644Benzoic acid, 3-ethyl-4-nitro- (9CI)
Database identifiers
- CAS
702642-79-3- PubChem CID
- 20161846
- EC Number
- 688-132-0
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 235
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 ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Suppliers2 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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