4-Methoxy-2-nitrobenzoic acid

HCID 288657CAS 33844-21-2

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey: DVZBWONCSHFMMM-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: 4-Methoxy-2-nitrobenzoic acid
IUPAC: 4-methoxy-2-nitrobenzoic acid
English name: 4-Methoxy-2-nitrobenzoic acid
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

4-Methoxy-2-nitrobenzoic acid33844-21-2DTXSID00302278RefChem:99580DTXCID40253412627-668-12-Nitro-4-methoxybenzoic acidBenzoic acid, 4-methoxy-2-nitro-4-Methoxy-2-nitro-benzoic acid2-Nitro-p-anisic acidMFCD049721092-Nitro-4-methoxybenzoicacid

Show more names

RARECHEM AL BO 14214-Methoxy-2-nitronbenzoic acid4-METHOXY-2-NITROBENZOIC ACID 98%4-Carboxy-3-nitroanisole, 2-Nitro-p-anisic acid4-Methoxy-2-nitrobenzoic acid ISO 9001：2015 REACH

2-Nitroanisic acidnitro anisic acidSCHEMBL147187DVZBWONCSHFMMM-UHFFFAOYSA-NNSC149936SBB0630524-Methoxy-2-nitrobenzoic acid, 97%AKOS000109352

Database identifiers

CAS: 33844-21-2
PubChem CID: 288657
DTXSID: DTXSID00302278
EC Number: 627-668-1
Nikkaji: J2.488.356F

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 236

Physicochemical properties

Melting point: 196.5 · 196.5-200.5 °C (lit.)
Boiling point: 372.9 · 372.9±27.0 °C(Predicted)
Density: 1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 2.46 · 2.46±0.25(Predicted)
color: White to Light yellow to Light orange
InChI: 1S/C8H7NO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: DVZBWONCSHFMMM-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(c1)[N+]([O-])=O
CAS DataBase Reference: 33844 · 33844-21-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
WGK Germany: 2 · 2
HS Code: 2918999090 · 2918999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
hs_code: 2918999090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

Uses4-Methoxy-2-nitrobenzoic acid can serve as a key step in chemical reactions for synthesizing certain drug molecules, or play a role in the synthesis of certain types of dyes, fragrances, and other chemicals.