4-Fluoro-3-nitrobenzaldehyde

HCID 598129

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 42564-51-2
Standard SMILES: O=Cc1ccc(F)c([N+](=O)[O-])c1
InChIKey: ILKWFRCNNILIJW-UHFFFAOYSA-N
Molecular formula: C7H4FNO3
Average molar mass: 169.11 g/mol
Monoisotopic mass: 169.01752121

Names & identifiers

Preferred name: 4-Fluoro-3-nitrobenzaldehyde
IUPAC: 4-fluoro-3-nitrobenzaldehyde
English name: 4-Fluoro-3-nitrobenzaldehyde
Molecular formula: C7H4FNO3
Molecular weight: 169.11

Names & synonyms

4-Fluoro-3-nitrobenzaldehyde42564-51-2DTXSID50344587RefChem:523236DTXCID10295662642-530-04-fluoro-3-nitro-benzaldehydeMFCD018613883-Nitro-4 Fluorobenzaldehyde2-Fluoro-5-formylnitrobenzeneBenzaldehyde, 4-fluoro-3-nitro-SCHEMBL472686

Show more names

uoro-3-nitrobenzaL3-NITRO-4-FLUOROBENZALDEHYDE4-Fluoro-3-nitrobenzaldehyde >4-Fluoro-3-nitrobenzaldehyde,97%4-Fluoro-3-nitrobenzaldehyde 97%4-Fluoro-3-nitrobenzaldehyde≥ 98% (GC)

SCHEMBL697848orb29403284-Fluoro-3-nitrobenzaldehyde #4-Fluoro-3-nitrobenzaldehyde, 97%SBB088229TYD-00250AKOS005258011CS-W008187

Database identifiers

CAS: 42564-51-2
PubChem CID: 598129
DTXSID: DTXSID50344587
EC Number: 642-530-0
Nikkaji: J926.328D

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 45 · 45-47 °C (lit.)
Boiling point: 286 · 286.0±25.0 °C(Predicted)
Density: 1.443 · 1.443±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder
color: White to tan
Sensitive: Air Sensitive
InChI: InChI=1S/C7H4FNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
InChIKey: ILKWFRCNNILIJW-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(F)C([N+]([O-])=O)=C1
CAS DataBase Reference: 42564 · 42564-51-2(CAS DataBase Reference)
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-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-22
WGK Germany: 3 · 3
HS Code: 29130000 · 29130000
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (10%): 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 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (10%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29130000
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-22
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Fluoro-3-nitrobenzaldehyde is a biochemical reagent that can be used as a biological material or organic compound for life science related research.