Cycloheptatriene
Properties
- Molecular formula
- C7H8
- Molar mass
- 92.14 g/mol
- Exact mass
- 92.0626 Da
- Density
- 0.8876 g/mL (at 20 °C)
- Melting point
- −79.5 °C
- Boiling point
- 117 °C
- logP
- 2.06Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor97.8% of notifiers
- H301 Toxic if swallowed97.8% of notifiers
- H304 May be fatal if swallowed and enters airways93.5% of notifiers
- H311 Toxic in contact with skin97.8% of notifiers
- H315 Causes skin irritation97.8% of notifiers
- H319 Causes serious eye irritation97.8% of notifiers
- H335 May cause respiratory irritation95.7% of notifiers
Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P331, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
544-25-2SMILES
C1=CC=CCC=C1InChIKey
CHVJITGCYZJHLR-UHFFFAOYSA-NInChI
InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- 1,3,5-Cycloheptatriene
- Tropilidene
- Tropiliden
Work with Cycloheptatriene
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
Similar compounds
Cyclopentadiene542-92-789 % similar
1,3,5-Cyclooctatriene1871-52-950 % similar
Cyclohexa-1,4-diene628-41-150 % similar
Cyclohexa-1,3-diene592-57-442 % similar
1,3-Cyclooctadiene1700-10-336 % similar
1,3-Cyclooctadiene3806-59-536 % similar
Cyclooctatetraene629-20-933 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.