Diphenylmethane diisocyanate
Properties
- Molecular formula
- C15H10N2O2
- Molar mass
- 250.26 g/mol
- Exact mass
- 250.0742 Da
- Density
- 1.2 g/mL (at 20 °C)
- Melting point
- 37 °C
- Boiling point
- 313.9 °C
- Flash point
- 196 °C (closed cup)
- Water solubility
- 2 g/L
- logP
- 3.21Crippen estimate
- Polar surface area
- 58.9 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 4
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
- H332 Harmful 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
- H351 Suspected of causing cancerCarcinogenicity
- H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
Harmonised EU classification (CLP Annex VI, index 615-005-00-9[4]), via PubChem.
Precautionary statements
P203, P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
26447-40-5SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=OInChIKey
UPMLOUAZCHDJJD-UHFFFAOYSA-NInChI
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- 1,1′-Methylenebis[isocyanatobenzene]
- Benzene, 1,1′-methylenebis[isocyanato-
- Isocyanic acid, methylenediphenylene ester
- Bis(isocyanatophenyl)methane
- Methylenebis(phenyl isocyanate)
Work with Diphenylmethane 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
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
p-Phenylene diisocyanate104-49-471 % similar
4-N-Butylphenyl isocyanate69342-47-860 % similar
4-Chlorophenyl isocyanate104-12-158 % similar
Phenyl isocyanate103-71-956 % similar
4-Fluorophenyl isocyanate1195-45-556 % similar
4,4′,4′′-Triphenylmethane triisocyanate2422-91-556 % similar
4-Bromophenyl isocyanate2493-02-956 % similar
4-Methylphenyl isocyanate622-58-256 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.