3-Bromobenzoylacetonitrile
Properties
- Molecular formula
- C9H6BrNO
- Molar mass
- 224.06 g/mol
- Exact mass
- 222.9633 Da
- logP
- 2.55Crippen estimate
- Polar surface area
- 40.9 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed50% of notifiers
- H312 Harmful in contact with skin50% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled50% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
70591-86-5SMILES
C1=CC(=CC(=C1)Br)C(=O)CC#NInChIKey
VBFNSHGLANEMRM-UHFFFAOYSA-NInChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- 3-(3-Bromophenyl)-3-oxopropanenitrile
Work with 3-Bromobenzoylacetonitrile
Similar compounds
3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-867 % similar
3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-967 % similar
Benzoylacetonitrile614-16-466 % similar
3-Methyl-β-oxobenzenepropanenitrile53882-81-865 % similar
3-Bromophenacyl bromide18523-22-360 % similar
3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-760 % similar
3-(Trifluoromethyl)benzoylacetonitrile27328-86-560 % similar
1-(3-Bromophenyl)-1-propanone19829-31-358 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.