Benzaldehyde, 2-methoxy-5-nitro-

HCID 90685CAS 25016-02-8

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc([N+](=O)[O-])cc1C=O
InChIKey: YWVSKFXYEWMHEO-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: Benzaldehyde, 2-methoxy-5-nitro-
IUPAC: 2-methoxy-5-nitrobenzaldehyde
English name: 2-METHOXY-5-NITROBENZALDEHYDE
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

2-Methoxy-5-nitrobenzaldehydeBenzaldehyde, 2-methoxy-5-nitro-DTXSID1067041RefChem:117107DTXCID6037196811-106-925016-02-8MFCD020936835-Nitro-o-anisaldehyde2-methoxy-5-nitro-benzaldehydeA817602SCHEMBL1098465

Show more names

AKOS B0288672-methoxy-5-nitro-benzaldehyd4-(4-morpholinyl)-6-[[4-(phenylmethyl)-1-piperazinyl]methyl]-1,3,5-triazin-2-amine

SCHEMBL9595423SCHEMBL22471954SCHEMBL31597603ALBB-026229SBB072924STK3978842-Methoxy-5-nitrobenzaldehyde, 97%AKOS000290640

Database identifiers

CAS: 25016-02-8
PubChem CID: 90685
DTXSID: DTXSID1067041
EC Number: 811-106-9
Nikkaji: J422.150H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 201

Physicochemical properties

Melting point: 89 · 89-92 °C (lit.)
Boiling point: 336.7 · 336.7±27.0 °C(Predicted)
Density: 1.322 · 1.322±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: very soluble in Dimethylformamide
form: powder to crystal
color: White to Light yellow to Light orange
InChI: 1S/C8H7NO4/c1-13-8-3-2-7(9(11)12)4-6(8)5-10/h2-5H,1H3
InChIKey: YWVSKFXYEWMHEO-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C=O)[N+]([O-])=O
CAS DataBase Reference: 25016 · 25016-02-8
EPA Substance Registry System: 2 · Benzaldehyde, 2-methoxy-5-nitro- (25016-02-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2913000090 · 2913000090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 2913000090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313