CAS 57113-89-0 Methyl 2-amino-6-nitrobenzoate (HCID 596477)

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Basic information

CAS: 57113-89-0
Standard SMILES: COC(=O)c1c(N)cccc1[N+](=O)[O-]
InChIKey: NFPMHGVGDWXWRJ-UHFFFAOYSA-N
Molecular formula: C8H8N2O4
Average molar mass: 196.16 g/mol
Monoisotopic mass: 196.04840674

Names & identifiers

Preferred name: Methyl 2-amino-6-nitrobenzoate
IUPAC: methyl 2-amino-6-nitrobenzoate
English name: Methyl 2-Amino-6-nitrobenzoate
Molecular formula: C8H8N2O4
Molecular weight: 196.16

Names & synonyms

Methyl 2-amino-6-nitrobenzoate57113-89-0DTXSID80344393RefChem:354077DTXCID90295468823-540-6MFCD01851258Methyl2-Amino-6-nitrobenzoatemethyl 2-amino-6-nitro-benzoateBenzoic acid, 2-amino-6-nitro-, methyl esterSCHEMBL1800859Methyl 2-amino-6-nitrobenzoate #

Show more names

Methyl 2-Amino-6-nitrobenzoate USP/EP/BP2-Amino-6-nitro-benzoic acid methyl ester

AKOS006278765AC-29242-amino-6-nitrobenzoic acid methylesterAS-31511SY0033552-Amino-6-nitrobenzoic acid, methyl esterCS-0205361EN300-234095

Database identifiers

CAS: 57113-89-0
PubChem CID: 596477
DTXSID: DTXSID80344393
EC Number: 823-540-6

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: 105 · 105-107 °C(Solv: methanol (67-56-1); water (7732-18-5))
Boiling point: 339.2 · 339.2±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
pka: 0.08 · 0.08±0.10(Predicted)
form: crystalline powder
color: Orange
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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 CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2922498590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl 2-Amino-6-nitrobenzoate is used as a reactant in the preparation of saliphenylhalamide and its simplified analogs as V-ATPase inhibitors.