Toluene 2,6-diisocyanate

C₉H₆N₂O₂CAS 91-08-7174.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₆N₂O₂
Molar mass: 174.16 g/mol
Exact mass: 174.0429 Da
Density: 1.22 g/mL
Melting point: 18.3 °C
Boiling point: 129–133 °C (at 18 Torr)
Flash point: 132.2 °C
logP: 1.93Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

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
H330 Fatal 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
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 615-006-00-4[1]), via PubChem.

Precautionary statements

P203, P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

91-08-7

SMILES

Cc1c(N=C=O)cccc1N=C=O

InChIKey

RUELTTOHQODFPA-UHFFFAOYSA-N

InChI

InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3

Weigh it out

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

Names and synonyms

10 names

Benzene, 1,3-diisocyanato-2-methyl-
Isocyanic acid, 2-methyl-m-phenylene ester
1,3-Diisocyanato-2-methylbenzene
2,6-Diisocyanatotoluene
m-Tolylene diisocyanate
Tolylene 2,6-diisocyanate
2-Methyl-m-phenylene isocyanate
2,6-Toluylene diisocyanate
2,6-TDI
2-Methyl-1,3-phenylene diisocyanate

Work with Toluene 2,6-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

2,3-Dimethylphenyl isocyanate1591-99-778 % similar 3-Chloro-2-methylphenyl isocyanate40397-90-875 % similar 1,5-Naphthalene diisocyanate3173-72-662 % similar 2-Methylphenyl isocyanate614-68-661 % similar 2-Chlorophenyl isocyanate3320-83-055 % similar 1-Naphthyl isocyanate86-84-053 % similar 2-Bromophenyl isocyanate1592-00-352 % similar 2,6-Dimethylphenyl isocyanate28556-81-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,6-Naphthyridine-2-carboxylic acid197507-59-8 5-Nitroso-8-hydroxyquinoline3565-26-2 4-Nitroisoquinoline36073-93-5 Toluene diisocyanate584-84-9 5-Nitroisoquinoline607-32-9 5-Nitroquinoline607-34-1 8-Nitroquinoline607-35-2 6-Nitroquinoline613-50-3

Elsewhere

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