Basic information
- CAS
67857-97-0- Standard SMILES
O=C(O)CCCc1ccccc1[N+](=O)[O-]- InChIKey
BMGIMCRPRTWLTE-UHFFFAOYSA-N- Molecular formula
- C10H11NO4
- Average molar mass
- 209.2 g/mol
- Monoisotopic mass
- 209.06880783
Names & identifiers
- Preferred name
- 4-(2-Nitrophenyl)butyric acid
- IUPAC
- 4-(2-nitrophenyl)butanoic acid
- English name
- 4-(2-NITRO-PHENYL)-BUTYRIC ACID
- Molecular formula
- C10H11NO4
- Molecular weight
- 209.2
Names & synonyms
4-(2-NITROPHENYL)BUTYRIC ACIDRefChem:512693653-201-64-(2-nitrophenyl)butanoic acid67857-97-04-{2-nitrophenyl}butanoic acidBenzenebutanoic acid,2-nitro-4-(2-Nitro-phenyl)-butyric acidNSC798814-(2-nitrophenyl)butanoicacidSCHEMBL1352270SCHEMBL4657892
Show more names
Benzenebutanoic acid, 2-nitro-
DTXSID50292034BMGIMCRPRTWLTE-UHFFFAOYSA-NNSC-79881AKOS012362974DB-252662AE-562/43460616
Database identifiers
- CAS
67857-97-0- PubChem CID
- 254957
- DTXSID
DTXSID50292034- EC Number
- 653-201-6
- Nikkaji
- J1.000.988J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 55 · 55-57 °C
- Boiling point
- 366.9 · 366.9±17.0 °C(Predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Predicted)
- pka
- 4.7 · 4.70±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications 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
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
上海威芬奇医药科技有限公司13817485796 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
Related reactions
2 records
Compound notes
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