Basic information
- CAS
23165-53-9- Standard SMILES
Cc1cc(Cl)ccc1N=C=S- InChIKey
XTYLRVPBHHRTMS-UHFFFAOYSA-N- Molecular formula
- C8H6ClNS
- Average molar mass
- 183.66 g/mol
- Monoisotopic mass
- 182.99094787
Names & identifiers
- Preferred name
- 3-Chloro-6-isothiocyanatotoluene
- IUPAC
- 4-chloro-1-isothiocyanato-2-methylbenzene
- English name
- 4-Chloro-2-methylphenyl isothiocyanate
- Molecular formula
- C8H6ClNS
- Molecular weight
- 183.66
Names & synonyms
4-Chloro-1-isothiocyanato-2-methylbenzeneBenzene, 4-chloro-1-isothiocyanato-2-methyl-3-Chloro-6-isothiocyanatotolueneWV8FP23VBEEINECS 245-472-0DTXSID60177747RefChem:93480DTXCID20100238245-472-0XTYLRVPBHHRTMS-UHFFFAOYSA-N23165-53-94-Chloro-2-methylphenyl isothiocyanate
Show more names
4-Chloro-o-tolyl isothiocyanate4-Chloro-2-methylphenyl isothiocyate, 98%4-Chloro-2-methylphenyl isothiocyanate-97%
4-Chloro-2-methylphenylisothiocyanateMFCD000410894-Chloro-2-methyl isothiocyanate4-chloro-2-methylbenzenisothiocyanate4-chloro-2-methyl-phenyl isothiocyanate2-methyl-4-chlorophenyl isothiocyanateUNII-WV8FP23VBESCHEMBL1457266
Database identifiers
- CAS
23165-53-9- PubChem CID
- 90021
- DTXSID
DTXSID60177747- UNII
- WV8FP23VBE
- EC Number
- 245-472-0
- Nikkaji
- J265.477F
Properties
Computed structural properties
- XLogP
- 4.6
- 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
- Melting point
- 33 · 33-35°C
- Boiling point
- 88 · 88-90°C 0,4mm
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- Flash point
- 88 · 88-90°C/0.4mm
- Sensitive
- Moisture Sensitive
- BRN
- 2963683 · 2963683
- CAS DataBase Reference
- 23165 · 23165-53-9(CAS DataBase Reference)
- FDA UNII
- 8 FP23VBE · WV8FP23VBE
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Warning
- 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
- Risk Statements
- 23 · 23/24/25
- Safety Statements
- 23 · 23-26-36/37/39-45
- RIDADR
- 2811 · 2811
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]
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 5 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
- ridadr
- 2811
- risk_code
- 23/24/25
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 23-26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers26 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Aladdin Scientific[email protected]
上海玉雕化学技术有限公司021-37285211 18964703211 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Related reactions
19 records
Compound notes
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