chempirical

Tetramethylene diisocyanate

C6H8N2O2CAS 4538-37-8140.14 g/mol

Open in Covalent MOL file
ONNO
Isocyanate

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 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

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

Octadecyl isocyanate112-96-967 % similar Hexyl isocyanate2525-62-467 % similar Octyl isocyanate3158-26-767 % similar Dodecyl isocyanate4202-38-467 % similar Butyl isocyanate111-36-465 % similar 3-Chloropropyl isocyanate13010-19-065 % similar Propyl isocyanate110-78-155 % similar 2-Chloroethyl isocyanate1943-83-555 % 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-pyrazole-3-carboxylate17827-61-1 5,6-Dimethyluracil26305-13-5 Ethyl 1H-pyrazole-4-carboxylate37622-90-5 5-Ethyl-2,4(1H,3H)-pyrimidinedione4212-49-1 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-2 Gaboxadol64603-91-4

Elsewhere

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