Basic information
- CAS
5471-82-9- Standard SMILES
COC(=O)c1cccc(C)c1[N+](=O)[O-]- InChIKey
NJHDBIXFFZVJGZ-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- Benzoic acid, 3-methyl-2-nitro-, methyl ester
- IUPAC
- methyl 3-methyl-2-nitrobenzoate
- English name
- Methyl 3-methyl-2-nitrobenzoate
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
Methyl 3-methyl-2-nitrobenzoate5471-82-9Benzoic acid, 3-methyl-2-nitro-, methyl ester3-Methyl-2-nitrobenzoic Acid Methyl Ester67XCE2UHV8NSC 28461NSC-28461DTXSID60639332-NITRO-3-METHYLBENZOIC ACID METHYL ESTERRefChem:118410DTXCID8041791methyl 3-methyl-2-nitrobenzenecarboxylate
Show more names
Methyl 3-meMethyl 3-methyl-2-niMethyl?3-methyl-2-nitrobenzoatMethyl 2-Nitro-3-Methyl benzoateMethyl3-Methyl-2-nitrobenzoate>Methyl 3-methyl-2-nitrobenzoate?NewMethyl 3-methyl-2-nitrobenzoate ,98%3-Methyl-2-nitrobenzoate Methyl ester3-Methyl-2-nitrobenzoicacidmethylester
MFCD010039472-Nitro-3-methylbenzoic acid, methyl estermethyl3-methyl-2-nitrobenzoatemethyl 3-methyl-2-nitro-benzoateMethyl 3-Methyl-2-nitro benzoateNSC28461UNII-67XCE2UHV8SCHEMBL1032670
Database identifiers
- CAS
5471-82-9
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 72 · 72-73°C
- Boiling point
- 286.3 · 286.3±20.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Solid
- color
- White to Almost white
- InChI
- InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3
- InChIKey
- NJHDBIXFFZVJGZ-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=CC(C)=C1[N+]([O-])=O
- CAS DataBase Reference
- 5471 · 5471-82-9(CAS DataBase Reference)
- FDA UNII
- 67 XCE2UHV8 · 67XCE2UHV8
- EPA Substance Registry System
- 3 · Benzoic acid, 3-methyl-2-nitro-, methyl ester (5471-82-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29163990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-methyl-2-nitro-, methyl ester: INACTIVE
Applications
UsesMethyl 3-methyl-2-nitrobenzoate is used as a raw material for the synthesis of pesticide intermediate 2-amino-5-chloro-N,3-dimethylbenzamide, and is hydrogenated to produce 2-amino-3-methylbenzoic acid methyl ester.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
33 records
Compound notes
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