Tetramethylene diisocyanate

C₆H₈N₂O₂CAS 4538-37-8140.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₈N₂O₂
Molar mass: 140.14 g/mol
Exact mass: 140.0586 Da
Melting point: −41.93 °C
Boiling point: 75–76 °C (at 14 Torr)
logP: 0.44Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed60.6% of notifiers
H312 Harmful in contact with skin60.6% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction40.9% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled37.9% of notifiers
H332 Harmful if inhaled60.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled40.9% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 66 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

4538-37-8

SMILES

O=C=NCCCCN=C=O

InChIKey

OVBFMUAFNIIQAL-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

Butane, 1,4-diisocyanato-
Isocyanic acid, tetramethylene ester
1,4-Diisocyanatobutane
1,4-Tetramethylenediisocyanate
Tetramethylene isocyanate
Butylenediisocyanate
1,4-Butanediol diisocyanate
NSC 510650
Butane 1,4-diisocyanate
1,4-Butylene diisocyanate

Work with Tetramethylene 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hexamethylene diisocyanate822-06-093 % similar Pentyl isocyanate3954-13-070 % similar Octadecyl isocyanate112-96-967 % similar Undecyl isocyanate2411-58-767 % similar Hexyl isocyanate2525-62-467 % similar Octyl isocyanate3158-26-767 % similar Dodecyl isocyanate4202-38-467 % similar N-Heptyl isocyanate4747-81-367 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-9 4,6-Diaminoresorcinol15791-87-4 Methyl 1-methyl-1H-imidazole-5-carboxylate17289-20-2 Methyl 1-methyl-1H-pyrazole-3-carboxylate17827-61-1 3-Imidazol-1-yl-propionic acid18999-45-6 Ethyl imidazole-4-carboxylate23785-21-9 5,6-Dimethyluracil26305-13-5 Ethyl 1H-imidazole-2-carboxylate33543-78-1

Elsewhere

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