3,4-Difluoroaniline

C₆H₅F₂NCAS 3863-11-4129.11 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₆H₅F₂N
Molar mass: 129.11 g/mol
Exact mass: 129.0390 Da
Melting point: 227–228 °C
Boiling point: 77 °C (at 7 Torr)
logP: 1.55Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed98% of notifiers
H311 Toxic in contact with skin12.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation85.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure10.2% of notifiers

Aggregated from 49 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+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

3863-11-4

SMILES

Nc1ccc(F)c(F)c1

InChIKey

AXNUZKSSQHTNPZ-UHFFFAOYSA-N

InChI

InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

Weigh it out

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

Names and synonyms

6 names

Benzenamine, 3,4-difluoro-
Aniline, 3,4-difluoro-
3,4-Difluorobenzenamine
NSC 10296
4,5-Difluoroaniline
3,4-Difluorophenylamine

Work with 3,4-Difluoroaniline

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-Fluorobenzene-1,3-diamine6264-67-165 % similar 3-Chloro-4-fluoroaniline367-21-560 % similar 4-Chloro-3-fluorobenzenamine367-22-660 % similar 4-Amino-2-fluorophenol399-96-260 % similar 4-Fluoro-3-methylaniline452-69-760 % similar 3-Fluoro-4-methylaniline452-77-760 % similar 3-Bromo-4-fluorobenzenamine656-64-460 % similar 4-Bromo-3-fluoroaniline656-65-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Difluoroaniline367-25-9 2,5-Difluoroaniline367-30-6 3,5-Difluoroaniline372-39-4 2,3-Difluoroaniline4519-40-8 2,6-Difluoroaniline5509-65-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook