Basic information
- CAS
618-98-4- Standard SMILES
CCOC(=O)c1cccc([N+](=O)[O-])c1- InChIKey
MKBIJCPQTPFQKQ-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- Ethyl 3-nitrobenzoate
- IUPAC
- ethyl 3-nitrobenzoate
- English name
- Ethyl 3-nitrobenzoate
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
Ethyl 3-nitrobenzoateEthyl m-nitrobenzoateBenzoic acid, 3-nitro-, ethyl esterEthyl-m-nitrobenzoateNSC 6762EINECS 210-574-6NSC 32740AI3-02745DTXSID0060692RefChem:138713DTXCID4043143210-574-6
Show more names
AKOS B029801RARECHEM AL BI 01893-Nitrobenzoic acid ethylEthyl 3-nitrobenzoate, 98+%Ethyl 3-nitrobenzoate , tech3-nitro-benzoicaciethylester
InChI=1/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1HMKBIJCPQTPFQKQ-UHFFFAOYSA-N618-98-4m-Nitrobenzoic acid, ethyl esterBenzoic acid, m-nitro-, ethyl esterETHYL3-NITROBENZOATEMFCD00014702ethyl-3-nitrobenzoate
Database identifiers
- CAS
618-98-4- PubChem CID
- 69261
- DTXSID
DTXSID0060692- EC Number
- 210-574-6
- Nikkaji
- J44.144I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP2.35
Physicochemical properties
- Melting point
- 41 °C · 41 °C
- Boiling point
- 297 · 297-298°C
- Density
- 1.3544 · 1.3544 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- Flash point
- 297 · 297-298°C
- storage temp.
- Store at room temperature
- Appearance
- White to off-white Solid
- Merck
- 14 · 14,3832
- BRN
- 1912880 · 1912880
- Stability
- Stable. Incompatible with strong oxidizing agents.
- CAS DataBase Reference
- 618 · 618-98-4(CAS DataBase Reference)
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
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-nitro-, ethyl ester: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers62 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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