4-Ethoxy-3-nitrobenzoic acid
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Basic information
- CAS
59719-77-6- Standard SMILES
CCOc1ccc(C(=O)O)cc1[N+](=O)[O-]- InChIKey
GZHXYRWGRKIXEJ-UHFFFAOYSA-N- Molecular formula
- C9H9NO5
- Average molar mass
- 211.17 g/mol
- Monoisotopic mass
- 211.04807239
Names & identifiers
- Preferred name
- 4-Ethoxy-3-nitrobenzoic acid
- IUPAC
- 4-ethoxy-3-nitrobenzoic acid
- English name
- 4-Ethoxy-3-nitrobenzoic acid
- Molecular formula
- C9H9NO5
- Molecular weight
- 211.17
Names & synonyms
4-ethoxy-3-nitrobenzoic acid59719-77-6DTXSID90350445RefChem:292469DTXCID303015124-Ethoxy-3-nitro-benzoic acidBenzoic acid, 4-ethoxy-3-nitro-MFCD011436074-Ethoxy-3-nitrobenzoicacidOprea1_363952Oprea1_5856853-nitro-4-ethoxy benzoic acid
Show more names
4-ethoxy-3-nitrobenzoate
SCHEMBL1402203GZHXYRWGRKIXEJ-UHFFFAOYSA-NALBB-019939BBL023526SBB000506STL255840AKOS000263338ST020979
Database identifiers
- CAS
59719-77-6- PubChem CID
- 679478
- DTXSID
DTXSID90350445- EC Number
- 108-825-9
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Melting point
- 200 · 200-201 °C
- Boiling point
- 378.6 · 378.6±27.0 °C(Predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- pka
- 3.86 · 3.86±0.10(Predicted)
- form
- solid
- InChI
- 1S/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
- InChIKey
- GZHXYRWGRKIXEJ-UHFFFAOYSA-N
- SMILES
- [O-][N+](C1=CC(C(O)=O)=CC=C1OCC)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
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)
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
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
5 records
Compound notes
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