Basic information
- CAS
19241-37-3- Standard SMILES
Cc1ccc(N=C=S)cc1Cl- InChIKey
PQLHTYDGCDDPNU-UHFFFAOYSA-N- Molecular formula
- C8H6ClNS
- Average molar mass
- 183.66 g/mol
- Monoisotopic mass
- 182.99094787
Names & identifiers
- Preferred name
- 3-Chloro-4-methylphenyl isothiocyanate
- IUPAC
- 2-chloro-4-isothiocyanato-1-methylbenzene
- English name
- 3-Chloro-4-methylphenyl isothiocyanate
- Molecular formula
- C8H6ClNS
- Molecular weight
- 183.66
Names & synonyms
19241-37-33-Chloro-4-methylphenyl isothiocyanate2-Chloro-4-isothiocyanato-1-methylbenzeneBenzene, 2-chloro-4-isothiocyanato-1-methyl-3-Chloro-p-tolyl isothiocyanateG42J6H4VSJNSC 135813NSC-135813DTXSID60172833RefChem:93445DTXCID6095324671-001-7
Show more names
3-Chloro-4-methylbenzene isothiocyanate3-Chloro-4-methylphenyl isothiocyate, 99%3-Chloro-4-methylphenyl isothiocyanate-98%
PQLHTYDGCDDPNU-UHFFFAOYSA-N3-chloro-4-methylphenylisothiocyanateMFCD00022057NSC1358132-chloro-4-isothiocyanato-1-methyl-benzeneUNII-G42J6H4VSJSCHEMBL624163-chloro-4-methylphenyl-isothiocyanate
Database identifiers
- CAS
19241-37-3- PubChem CID
- 140505
- DTXSID
DTXSID60172833- UNII
- G42J6H4VSJ
- EC Number
- 671-001-7
- Nikkaji
- J267.186G
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Boiling point
- 127 °C · 127 °C
- Density
- 1 · 1,24 g/cm3
- refractive index
- 1.653 · 1.6530
- Flash point
- 126 · 126-127°C/8mm
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform, Ethyl Acetate
- form
- Oil
- color
- Clear Colourless
- Sensitive
- Moisture Sensitive
- BRN
- 2803098 · 2803098
- CAS DataBase Reference
- 19241 · 19241-37-3(CAS DataBase Reference)
- FDA UNII
- 42 J6H4VSJ · G42J6H4VSJ
- Symbol(GHS)
- 5 · GHS05,GHS06
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
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 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (83.3%)
Safety data
- ridadr
- 2810
- hs_code
- 2930909899
- risk_code
- 23/24/25
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Chloro-4-methylphenyl isothiocyanate is used as a reagent to synthesize 1,2,4-Thiadiazole derivatives (e.g. 5-Amino-1,2,3-thiadiazole [A630295]), compounds that have the ability to act as neuroprotectors. 3-Chloro-4-methylphenyl isothiocyanate is also used as a reagent to synthesize thio analogues of some urea herbicides like Fenuron (F279490), which also possesses potent fungicidal activity.
Suppliers25 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
Related reactions
7 records
Compound notes
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