CAS 395-81-3 5-Fluoro-2-nitrobenzaldehyde (HCID 587090)

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Basic information

CAS: 395-81-3
Standard SMILES: O=Cc1cc(F)ccc1[N+](=O)[O-]
InChIKey: KKAFVHUJZPVWND-UHFFFAOYSA-N
Molecular formula: C7H4FNO3
Average molar mass: 169.11 g/mol
Monoisotopic mass: 169.01752121

Names & identifiers

Preferred name: 5-Fluoro-2-nitrobenzaldehyde
IUPAC: 5-fluoro-2-nitrobenzaldehyde
English name: 5-Fluoro-2-nitrobenzadehyde
Molecular formula: C7H4FNO3
Molecular weight: 169.11

Names & synonyms

5-Fluoro-2-nitrobenzaldehyde395-81-32-nitro-5-fluorobenzaldehydeBenzaldehyde, 5-fluoro-2-nitro-4XLZ3PX3W93-fluoro-6-nitrobenzaldehydeEINECS 206-903-8KKAFVHUJZPVWND-UHFFFAOYSA-DTXSID90192645RefChem:102634DTXCID30115136206-903-8

Show more names

KML-73KML-105uoro-2-nitrobenzaL5-Fluoro-2-nitrobenzladehyde4-Fluoro-2-formylnitrobenzene4-Chloro-5'-fluorobenzophenone5-Fluoro-2-nitrobenzaldehyde>

InChI=1/C7H4FNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4HKKAFVHUJZPVWND-UHFFFAOYSA-N5-Fluoro-2-nitrobenzadehydeMFCD001531755-Fluoro-2-nitro-benzaldehydeUNII-4XLZ3PX3W9CL83745-Fluoro-2-nitrobenzaldehyde, AldrichCPR

Database identifiers

CAS: 395-81-3
PubChem CID: 587090
DTXSID: DTXSID90192645
UNII: 4XLZ3PX3W9
EC Number: 206-903-8
Nikkaji: J213.636H

Properties

Computed structural properties

XLogP: 1.2
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

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 92 · 92-94°C
Boiling point: 153 °C · 153°C 23mm
Density: 1.443 · 1.443±0.06 g/cm3(Predicted)
Flash point: 110 °C · >110°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: powder to crystal
color: White to Light red to Green
Sensitive: Air Sensitive
BRN: 1869010 · 1869010
InChI: InChI=1S/C7H4FNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H
InChIKey: KKAFVHUJZPVWND-UHFFFAOYSA-N
SMILES

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 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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29124990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-37
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses5-Fluoro-2-nitrobenzaldehyde can be used as an intermediate in pharmaceutical chemistry and organic synthesis, and is used to prepare herbicides, plant growth regulators, etc.