2,4-Dinitrobenzaldehyde

HCID 68250

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Basic information

CAS: 528-75-6
Standard SMILES: O=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: ZILXIZUBLXVYPI-UHFFFAOYSA-N
Molecular formula: C7H4N2O5
Average molar mass: 196.12 g/mol
Monoisotopic mass: 196.01202123

Overview

structure given in first source

Names & identifiers

Preferred name: 2,4-Dinitrobenzaldehyde
IUPAC: 2,4-dinitrobenzaldehyde
English name: 2,4-Dinitrobenzaldehyde
Molecular formula: C7H4N2O5
Molecular weight: 196.12

Names & synonyms

2,4-Dinitrobenzaldehyde528-75-6Benzaldehyde, 2,4-dinitro-ZAC919YU3ZNSC-36948DTXSID30200778RefChem:82566DTXCID60123269208-440-7MFCD00013376CCRIS 2684EINECS 208-440-7

Show more names

AKOS 907492,4-DinitrobenzaLm-DintrobenzaldehydeSALOR-INT L170321-1EA4-Dinitrobenzaldehyde2,4-dinitro-benzaldehyd2,4- twonitrobenzaldehyde2,4-Dinitrobenzaldehyde,97%

NSC 36948UNII-ZAC919YU3ZBRN 1878706Benzaldehyde,4-dinitro-2,4-dinitro-benzaldehydeLercanidipine Impurity 433-07-00-00923 (Beilstein Handbook Reference)SCHEMBL203753

Database identifiers

CAS: 528-75-6
PubChem CID: 68250
DTXSID: DTXSID30200778
UNII: ZAC919YU3Z
EC Number: 208-440-7
Nikkaji: J57.880K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 109 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 66 · 66-70 °C (lit.)
Boiling point: 190 °C/10 · 190 °C/10 mmHg (lit.)
Density: 1.6665 · 1.6665 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
Flash point: 190 °C/10mm · 190°C/10mm
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Light Brown to Light Red
Sensitive: Air Sensitive
Merck: 14 · 14,3272
BRN: 1878706 · 1878706
InChI: InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-4H
InChIKey: ZILXIZUBLXVYPI-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
CAS DataBase Reference: 528 · 528-75-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 919 YU3Z · ZAC919YU3Z
NIST Chemistry Reference: 2 · 2,4-Dinitrobenzaldehyde(528-75-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 5957000 · CU5957000
Hazard Note: Irritant
HS Code: 29124990 · 29124990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.