Hexamethylene diisocyanate
Properties
- Molecular formula
- C8H12N2O2
- Molar mass
- 168.20 g/mol
- Exact mass
- 168.0899 Da
- Density
- 1.04 g/mL (at 25 °C)
- Melting point
- −67 °C
- Boiling point
- 127 °C
- Flash point
- 140 °C (open cup)
- logP
- 1.22Crippen estimate
- Polar surface area
- 58.9 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 7
Hazards
Danger
- H315 Causes skin irritationSkin corrosion/irritation
- H317 May cause an allergic skin reactionSensitization, Skin
- H319 Causes serious eye irritationSerious eye damage/eye irritation
- H331 Toxic if inhaledAcute toxicity, inhalation
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaledSensitization, respiratory
- H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
Harmonised EU classification (CLP Annex VI), via PubChem.
Precautionary statements
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
822-06-0SMILES
O=C=NCCCCCCN=C=OInChIKey
RRAMGCGOFNQTLD-UHFFFAOYSA-NInChI
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
13 names · show all
- Hexane, 1,6-diisocyanato-
- Isocyanic acid, hexamethylene ester
- 1,6-Diisocyanatohexane
- 1,6-Hexamethylene diisocyanate
- Hexane 1,6-diisocyanate
- 1,6-Hexylene diisocyanate
- HDI
- HMDI
- NSC 11687
- GMDI
- 1,6-Hexane diisocyanate
- HXT
- 1,6-Diisocyanatohexamethylene
Reactions
Work with Hexamethylene diisocyanate
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
Tetramethylene diisocyanate4538-37-893 % similar
Octadecyl isocyanate112-96-971 % similar
Hexyl isocyanate2525-62-471 % similar
Octyl isocyanate3158-26-771 % similar
Dodecyl isocyanate4202-38-471 % similar
Butyl isocyanate111-36-462 % similar
3-Chloropropyl isocyanate13010-19-062 % similar
Propyl isocyanate110-78-152 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds