trans-1,4-Dibromo-2-butene
Properties
- Molecular formula
- C4H6Br2
- Molar mass
- 213.90 g/mol
- Exact mass
- 211.8836 Da
- Melting point
- 53.4 °C
- Boiling point
- 203 °C
- Flash point
- 112.8 °C
- Water solubility
- < 1 g/L (18.9 °C)
- logP
- 2.33Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 2
- Double bonds
- EE/Z, in SMILES order
Hazards
Danger
- H301 Toxic if swallowed99.4% of notifiers
- H311 Toxic in contact with skin69.5% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
- H317 May cause an allergic skin reaction69.5% of notifiers
- H318 Causes serious eye damage70.8% of notifiers
- H330 Fatal if inhaled68.8% of notifiers
- H350 May cause cancer68.8% of notifiers
- H411 Toxic to aquatic life with long lasting effects68.8% of notifiers
Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, P501
Identifiers
CAS number
821-06-7SMILES
BrC/C=C/CBrInChIKey
RMXLHIUHKIVPAB-OWOJBTEDSA-NInChI
InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- 2-Butene, 1,4-dibromo-, (2E)-
- 2-Butene, 1,4-dibromo-, (E)-
- 2-Butene, 1,4-dibromo-, trans-
- (2E)-1,4-Dibromo-2-butene
- 1,4-Dibromo-trans-2-butene
- 1,4-Dibromo-(E)-2-butene
- (E)-1,4-Dibromo-2-butene
- 1,4-Dibromo-2-(E)-butene
- (2E)-1,4-Dibromobut-2-ene
Work with trans-1,4-Dibromo-2-butene
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
1-Bromo-2-butene4784-77-457 % similar
Allyl bromide106-95-640 % similar
4-Bromocrotonic acid13991-36-138 % similar
(3-Bromo-1-propen-1-yl)benzene4392-24-938 % similar
1-Bromo-6,6-dimethylhept-2-en-4-yne126764-15-635 % similar
(2E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne78629-21-735 % similar
Methyl 4-bromo-2-butenoate1117-71-133 % similar
Methyl (2E)-4-bromo-2-butenoate6000-00-633 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.