4-Amino-2,2-difluoro-1,3-benzodioxole

C₇H₅F₂NO₂CAS 106876-54-4173.12 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Ether Primary amine

Properties

Molecular formula: C₇H₅F₂NO₂
Molar mass: 173.12 g/mol
Exact mass: 173.0288 Da
logP: 1.59Crippen estimate
Polar surface area: 44.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H227 Combustible liquid16.7% of notifiers
H301 Toxic if swallowed83.3% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, 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, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

106876-54-4

SMILES

C1=CC(=C2C(=C1)OC(O2)(F)F)N

InChIKey

RXIKYXZKSIARLN-UHFFFAOYSA-N

InChI

InChI=1S/C7H5F2NO2/c8-7(9)11-5-3-1-2-4(10)6(5)12-7/h1-3H,10H2

Weigh it out

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

Names and synonyms

1 names

2,2-Difluoro-1,3-dioxaindan-4-amine

Work with 4-Amino-2,2-difluoro-1,3-benzodioxole

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-Bromo-2,2-difluoro-1,3-benzodioxole144584-66-759 % similar 2,2-Difluoro-1,3-benzodioxole1583-59-154 % similar 2,2-Difluoro-benzo(1,3)dioxole-4-carbaldehyde119895-68-053 % similar (R)-1-(2,2-Difluoro-benzo[1,3]dioxol-4-yl)-ethylamine1213203-92-953 % similar 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid126120-85-249 % similar 2,2-Difluoro-1,3-benzodioxole-4-carbonyl chloride143096-86-049 % similar 2-Trifluoromethoxyaniline1535-75-748 % similar 2,3-Dimethoxyaniline6299-67-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-4,6-difluorobenzoic acid126674-77-9 2-Amino-3,5-difluorobenzoic acid126674-78-0 1,2-Difluoro-4-methyl-5-nitrobenzene127371-50-0 1,4-Difluoro-2-methyl-5-nitrobenzene141412-60-4 5-Amino-2,2-difluoro-1,3-benzodioxole1544-85-0 4-Amino-2,3-difluorobenzoic acid194804-85-8 1,3-Difluoro-2-methyl-4-nitrobenzene79562-49-5 3-Amino-2,6-difluorobenzoic acid83141-11-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook