1-Chloro-4-fluoro-2-nitrobenzene

C₆H₃ClFNO₂CAS 345-17-5175.54 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₃ClFNO₂
Molar mass: 175.54 g/mol
Exact mass: 174.9836 Da
Melting point: 36 °C
Boiling point: 100–120 °C (at 11.25 Torr)
logP: 2.39Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed10.9% of notifiers
H302 Harmful if swallowed89.1% of notifiers
H311 Toxic in contact with skin10.9% of notifiers
H312 Harmful in contact with skin89.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled89.1% of notifiers
H335 May cause respiratory irritation89.1% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure13% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

345-17-5

SMILES

O=[N+]([O-])c1cc(F)ccc1Cl

InChIKey

DVXDJQKEEKXJBW-UHFFFAOYSA-N

InChI

InChI=1S/C6H3ClFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzene, 1-chloro-4-fluoro-2-nitro-
2-Chloro-5-fluoronitrobenzene
2-Chloro-5-fluoro-1-nitrobenzene

Work with 1-Chloro-4-fluoro-2-nitrobenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(4-Chloro-3-nitrophenyl)(4-fluorophenyl)methanone31431-16-070 % similar 4-Fluoro-1,2-dinitrobenzene364-53-467 % similar 1,4-Dichloro-2-nitrobenzene89-61-266 % similar 2,4-Dinitrochlorobenzene97-00-766 % similar 2,5-Difluoronitrobenzene364-74-963 % similar 4-Bromo-1-chloro-2-nitrobenzene16588-24-262 % similar 4-Chloro-3-nitrophenol610-78-662 % similar 4-Chloro-3-nitroaniline635-22-362 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Chloro-2-fluoro-3-nitrobenzene2106-49-2 2-Chloro-4-fluoro-1-nitrobenzene2106-50-5 2-Chloro-1-fluoro-3-nitrobenzene21397-07-9 4-Chloro-1-fluoro-2-nitrobenzene345-18-6 3-Chloro-4-fluoronitrobenzene350-30-1 1-Chloro-2-fluoro-4-nitrobenzene350-31-2 6-Chloro-5-fluoropyridine-3-carboxylic acid38186-86-6 2-Chloro-5-fluoronicotinic acid38186-88-8

Elsewhere

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