4-Amino-3,5-dichlorobenzonitrile

C₇H₄Cl₂N₂CAS 78473-00-4187.02 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Primary amine

Properties

Molecular formula: C₇H₄Cl₂N₂
Molar mass: 187.02 g/mol
Exact mass: 185.9752 Da
Melting point: 117–118 °C
logP: 2.45Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.6% of notifiers
H312 Harmful in contact with skin95.6% of notifiers
H315 Causes skin irritation11.1% of notifiers
H317 May cause an allergic skin reaction88.9% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H332 Harmful if inhaled95.6% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

78473-00-4

SMILES

N#Cc1cc(Cl)c(N)c(Cl)c1

InChIKey

COFNCCWGWXFACE-UHFFFAOYSA-N

InChI

InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2

Weigh it out

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

Names and synonyms

5 names

Benzonitrile, 4-amino-3,5-dichloro-
4-Cyano-2,6-dichlorobenzenamine
4-Cyano-2,6-dichloroaniline
3,5-Dichloro-4-aminobenzonitrile
2,6-Dichloro-4-cyanoaniline

Work with 4-Amino-3,5-dichlorobenzonitrile

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-Amino-3-chloro-5-methylbenzonitrile158296-69-672 % similar Chloroxynil1891-95-857 % similar 4-Amino-3-chlorobenzonitrile21803-75-857 % similar 3,4-Dichlorobenzonitrile6574-99-854 % similar 2-Amino-3-chlorobenzonitrile53312-77-953 % similar 4-Amino-3,5-dimethylbenzonitrile74896-24-552 % similar 3-Amino-4-chlorobenzonitrile53312-79-152 % similar 2,6-Dichloro-1,4-benzenediamine609-20-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-3,5-dichlorobenzonitrile36764-94-0 4,6-Dichloro-1H-pyrrolo[2,3-b]pyridine5912-18-5 5,6-Dichlorobenzimidazole6478-73-5 4,6-Dichloro-1H-pyrrolo[3,2-c]pyridine67139-79-1 2,6-Dichloro-4-methyl-3-pyridinecarbonitrile875-35-4

Elsewhere

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