Basic information
- CAS
1645-65-4- Standard SMILES
FC(F)(F)c1ccc(N=C=S)cc1- InChIKey
DQEVDFQAYLIBRD-UHFFFAOYSA-N- Molecular formula
- C8H4F3NS
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.00165479
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)phenyl isothiocyanate
- IUPAC
- 1-isothiocyanato-4-(trifluoromethyl)benzene
- English name
- 4-(Trifluoromethyl)phenyl isothiocyanate
- Molecular formula
- C8H4F3NS
- Molecular weight
- 203.19
Names & synonyms
4-(Trifluoromethyl)phenyl isothiocyanate1645-65-4DTXSID30167771RefChem:517167DTXCID9090262627-484-11-isothiocyanato-4-(trifluoromethyl)benzenebenzene, 1-isothiocyanato-4-(trifluoromethyl)-4-(trifluoromethyl)phenylisothiocyanatep-TrifluoromethylphenylisothiocyanateMFCD000396454-trifluoromethylphenyl isothiocyanate
Show more names
4-(Trifluoromethyl)p4-(TRIFLUOROMETHYL)BENZENE ISOCYANATE4-(Trifluoromethyl)phenyl thiocyanateà,à,à-trifluoro-p-tolyl isothiocyanate4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYATEp-Trifluoromethylphenyl isothiocyanateα,α,α-Trifluoro-p-tolyl isothiocyanate4-(Trifluoromethyl)phenyl isothiocyanate 97%
1-isothiocyanato-4-trifluoromethyl-benzene4-(trifluoromethyl)benzenisothiocyanatealpha,alpha,alpha-Trifluoro-p-tolyl IsothiocyanateIsothiocyanic Acid 4-(Trifluoromethyl)phenyl Ester4-trifluoromethylphenylisothiocyanateSCHEMBL456863SBB0643314-trifluoromethyl-phenyl isothiocyanate
Database identifiers
- CAS
1645-65-4- PubChem CID
- 137134
- DTXSID
DTXSID30167771- EC Number
- 627-484-1
- Nikkaji
- J813.327A
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Melting point
- 39 · 39-43 °C(lit.)
- Boiling point
- 81 °C11 · 81 °C11 mm Hg(lit.)
- Density
- 1.3395 · 1.3395 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- powder to lump
- color
- White to Light yellow
- Sensitive
- Moisture Sensitive
- BRN
- 2693553 · 2693553
- InChI
- InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
- InChIKey
- DQEVDFQAYLIBRD-UHFFFAOYSA-N
- SMILES
- C1(N=C=S)=CC=C(C(F)(F)F)C=C1
- CAS DataBase Reference
- 1645 · 1645-65-4(CAS DataBase Reference)
- NIST Chemistry Reference
- P-trifluoromethylphenylisothiocyanate(1645-65-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS08
- Signal word
- Danger
- Hazard statements
- 314 · H314-H334
- Precautionary statements
- 260 · P260-P280-P284-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C,Xi,T,Xn
- Risk Statements
- 34 · 34-42-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36/37/39-45-22
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Resp. Sens. 1Skin Corr. 1B
- Limited Quantities
- 0.5 Kg · 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (85.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (12.5%)；Acute Tox. 4 (12.5%)；Skin Corr. 1B (97.9%)；Acute Tox. 4 (12.5%)；Resp. Sens. 1 (85.4%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29309090
- risk_code
- 34-42-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS08
- hazard_code
- C,Xi,T,Xn
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36/37/39-45-22
- hazard_class
- 6.1
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314-H334
- Limited Quantities
- 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Resp. Sens. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P284-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
Uses4-(Trifluoromethyl)phenyl isothiocyanate may be used in the synthesis of 6-[1-amino-3-(4-trifluoromethylphenyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It may also be used in the synthesis of photoinduced electron transfer (PET) sensors.
General Description4-(Trifluoromethyl)phenyl isothiocyanate, also referred as p-trifluoromethylphenylisothiocyanate, is an isothiocyanate derivative.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海策嵘生物科技有限公司[email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安徽省大利生物科技有限责任公司15705632007
Syntechem Co.,Ltd[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]
上海辅欣医药科技有限公司+86-021-021-50872116 · [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]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
天津安浩生物科技有限公司[email protected]
常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
内蒙古幸源新材料科技有限公司13770809750
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
常州言己生物科技有限公司0519-83556355 18015005120 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Related reactions
30 records
Compound notes
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