Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:51845 - bromoacetone
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
bromoacetone
ChEBI ID
CHEBI:51845
Definition
An α-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Wikipedia
License
Read full article at Wikipedia
Formula
C3H5BrO
Net Charge
0
Average Mass
136.97520
Monoisotopic Mass
135.95238
InChI
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
InChIKey
VQFAIAKCILWQPZ-UHFFFAOYSA-N
SMILES
CC(=O)CBr
Roles Classification
Biological Role
(s):
lachrymator
Any substance that stimulates the corneal nerves in the eves to cause tears.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
bromoacetone (
CHEBI:51845
)
has functional parent
acetone (
CHEBI:15347
)
bromoacetone (
CHEBI:51845
)
has role
lachrymator (
CHEBI:74136
)
bromoacetone (
CHEBI:51845
)
is a
α-bromoketone (
CHEBI:51843
)
IUPAC Name
1-bromopropan-2-one
Synonyms
Sources
1-Bromo-2-propanone
ChemIDplus
Acetonyl bromide
ChemIDplus
α-Bromoacetone
NIST Chemistry WebBook
Bromomethyl methyl ketone
ChemIDplus
Monobromoacetone
ChemIDplus
Manual Xref
Database
Bromoacetone
Wikipedia
View more database links
Registry Numbers
Types
Sources
598-31-2
CAS Registry Number
NIST Chemistry WebBook
598-31-2
CAS Registry Number
ChemIDplus
741886
Beilstein Registry Number
Beilstein
741886
Reaxys Registry Number
Reaxys
Last Modified
14 June 2013