2,3-Dimethyl-4-fluoronitrobenzene

C₈H₈FNO₂CAS 1736-87-4169.16 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₈H₈FNO₂
Molar mass: 169.16 g/mol
Exact mass: 169.0539 Da
logP: 2.35Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled14.3% of notifiers
H302 Harmful if swallowed100% of notifiers
H311 Toxic in contact with skin57.1% of notifiers
H312 Harmful in contact with skin42.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, 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

1736-87-4

SMILES

CC1=C(C=CC(=C1C)F)[N+](=O)[O-]

InChIKey

GLDMIZKOJPVEIV-UHFFFAOYSA-N

InChI

InChI=1S/C8H8FNO2/c1-5-6(2)8(10(11)12)4-3-7(5)9/h3-4H,1-2H3

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

Names and synonyms

1 names

3-Fluoro-6-nitro-O-xylene

Work with 2,3-Dimethyl-4-fluoronitrobenzene

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

1,3-Difluoro-2-methyl-4-nitrobenzene79562-49-575 % similar 1-Fluoro-2-methyl-3-nitrobenzene769-10-872 % similar 3-Fluoro-2-methyl-6-nitroaniline485832-96-071 % similar 2,3-Dimethyl-4-nitrophenol19499-93-559 % similar 2,6-Dinitrotoluene606-20-258 % similar 1,2,3-Trifluoro-4-nitrobenzene771-69-758 % similar 4-Fluoro-3-nitrotoluene446-11-757 % similar 2-Fluoro-4-methyl-1-nitrobenzene446-34-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-amino-2-fluorobenzoate1195768-18-3 Methyl5-fluoro-6-methylpicolinate1245647-61-3 Methyl-4-amino-3-fluorobenzoate185629-32-7 (S)-4-Fluorophenylglycine19883-57-9 (2-Fluorophenyl)glycine2343-27-3 Methyl 2-amino-4-fluorobenzoate2475-81-2 Methyl 2-amino-5-fluorobenzoate319-24-4 3-Amino-4-fluorobenzoic acid methyl ester369-26-6

Elsewhere

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