Basic information
- CAS
4891-66-1- Standard SMILES
Cc1ccc(N=C=S)cc1N=C=S- InChIKey
NNMVCFPMIBOZCL-UHFFFAOYSA-N- Molecular formula
- C9H6N2S2
- Average molar mass
- 206.3 g/mol
- Monoisotopic mass
- 205.99724055
Overview
Toluene 2,4-diisothiocyanate is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten.
Names & identifiers
- Preferred name
- 2,4-Tolylene diisothiocyanate
- IUPAC
- 2,4-diisothiocyanato-1-methylbenzene
- English name
- 2 4-Tolylene diisothiocyanate 97
- Molecular formula
- C9H6N2S2
- Molecular weight
- 206.29
Names & synonyms
2,4-Tolylene diisothiocyanateBenzene, 2,4-diisothiocyanato-1-methyl-RefChem:443992624-736-24891-66-12,4-diisothiocyanato-1-methylbenzenetoluene 2,4-diisothiocyanateTolylene-2,4-diisothiocyanate2,4-Toluene diisothiocyanateIsothiocyanic acid, 2,4-tolylene diesterISOTHIOCYANIC ACID, 4-METHYL-m-PHENYLENE ESTER2,4-diisothiocyanatotoluene
Show more names
Tolylene-2,4-diisothiocyanate 97%2 4-Tolylene diisothiocyanate 97Tolylene-2,4-diisothiocyanate 97%2,4-diisothiocyanato-1-methyl-benzenisothiocyanicacid,2,4-tolylenediesterisothiocyanicacid,4-methyl-m-phenyleneester2,4-Toluene diisothiocyanate, 4-Methyl-1,3-phenylene diisothiocyanate
2,4-TITCtoluene-2,4-diyl diisothiocyanatePP687Z493E1-methylbenzene-2,4-diisothiocyanate4-methyl-m-phenylene diisothiocyanateNSC-511742Toluene-2,4-dithioisocyanateNSC 511742
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Melting point
- 54 · 54-57 °C(lit.)
- Boiling point
- 151 °C · 151 °C(Press: 4 Torr)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- InChI
- 1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
- InChIKey
- NNMVCFPMIBOZCL-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1N=C=S)N=C=S
- FDA UNII
- 687 Z493E · PP687Z493E
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H334-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P342+P311
- target organs
- Respiratory system
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- NX8930000
- risk_code
- 20/21/22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H334-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers8 total
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
重庆臻格医药科技有限公司13637703915 13637703915 · [email protected]
河北迈普科技有限公司0311-13231111190 17734576190 · [email protected]
Additional notes
DefinitionChEBI: A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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