Methyl 2-amino-3-nitrobenzoate

HCID 607264

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Basic information

CAS: 57113-91-4
Standard SMILES: COC(=O)c1cccc([N+](=O)[O-])c1N
InChIKey: HDCLJQZLTMJECA-UHFFFAOYSA-N
Molecular formula: C8H8N2O4
Average molar mass: 196.16 g/mol
Monoisotopic mass: 196.04840674

Names & identifiers

Preferred name: Methyl 2-amino-3-nitrobenzoate
IUPAC: methyl 2-amino-3-nitrobenzoate
English name: Methyl 2-amino-3-nitrobenzoate
Molecular formula: C8H8N2O4
Molecular weight: 196.16

Names & synonyms

Methyl 2-amino-3-nitrobenzoate57113-91-4Benzoic acid, 2-amino-3-nitro-, methyl esterDTXSID30345810RefChem:813981DTXCID80296883671-056-72-Amino-3-nitrobenzoic acid methyl esterMethyl 3-Nitroanthranilate2-Amino-3-nitro-benzoic acid methyl esterMFCD020935312-Amino-3-nitrobenzoic acid, methyl ester

Show more names

Azilsartan SM1-ERARECHEM AH CK 0023Amylocaine Impurity 1Methyl3-Nitroanthranilate>METHYL 2-AMINO-3-NITROBENZOATE2-Amino-3-nitro-benzoic acid methMethyl 2-amino-3-nitrobenzoate 95%3-Nitro-anthranilic Acid Methyl Ester

Methyl2-amino-3-nitrobenzoateMethyl 3-Nitroanthranilate; 3-Nitro-anthranilic Acid Methyl Ester; 2-Amino-3-nitro-benzoic Acid Methyl Ester;Q2SUD6CZW4Methyl 3- Nitroanthranilatemethyl 2-amino3-nitrobenzoateSCHEMBL308242methyl-2-amino-3-nitrobenzoateMethyl-2-amino-3-nitro-benzoate

Database identifiers

CAS: 57113-91-4
PubChem CID: 607264
DTXSID: DTXSID30345810
UNII: Q2SUD6CZW4
EC Number: 671-056-7
Nikkaji: J2.851.384D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 98.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 238

Physicochemical properties

Melting point: 97 · 97-98°C
Boiling point: 340.1 · 340.1±22.0 °C(Predicted)
Density: 1.386 · 1.386±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO, Ethyl Acetate
pka: -2.8 · -2.80±0.25(Predicted)
form: Solid
color: Yellow
InChI: InChI=1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3
InChIKey: HDCLJQZLTMJECA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1N
CAS DataBase Reference: 57113 · 57113-91-4(CAS DataBase Reference)
UNSPSC Code: 12352108 · 12352108
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral