Basic information
- Standard SMILES
FC(F)(F)c1cccc(N=C=S)c1- InChIKey
GFEPANUKFYVALF-UHFFFAOYSA-N- Molecular formula
- C8H4F3NS
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.00165479
Names & identifiers
- Preferred name
- 1-Isothiocyanato-3-(trifluoromethyl)benzene
- IUPAC
- 1-isothiocyanato-3-(trifluoromethyl)benzene
- English name
- 3-(Trifluoromethyl)phenyl isothiocyanate
- Molecular formula
- C8H4F3NS
- Molecular weight
- 203.19
Names & synonyms
3-(Trifluoromethyl)phenyl isothiocyanate1840-19-31-Isothiocyanato-3-(trifluoromethyl)benzeneGFEPANUKFYVALF-UHFFFAOYSA-DTXSID90171531RefChem:433400DTXCID5094022628-756-2InChI=1/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H3-(trifluoromethyl)phenylisothiocyanateMFCD00004806Benzene, 1-isothiocyanato-3-(trifluoromethyl)-
Show more names
TIMTEC-BB SBB006553m-Trifluoromethylphenol isothiocyanate-(Trifluoromethyl)phenylisothiocyanateà,à,à-trifluoro-m-tolyl isothiocyanate3-(Trifluoromethyl)phenyl isothiocyate, 98%3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE 98%
m-(Trifluoromethyl)phenyl isothiocyanate3-trifluoromethylphenyl isothiocyanatealpha,alpha,alpha-Trifluoro-m-tolyl isothiocyanate1-isothiocyanato-3-trifluoromethyl-benzeneHMS1786G12T2460D92601Isothiocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-tolyl ester
Database identifiers
- CAS
1840-19-3- PubChem CID
- 137232
- DTXSID
DTXSID90171531- ChEMBL
CHEMBL4758782- EC Number
- 628-756-2
- Nikkaji
- J149.586K
Properties
Computed structural properties
- XLogP
- 4.7
- 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
- 220
Physicochemical properties
- Melting point
- 206 · 206-208 °C
- Boiling point
- 206 · 206-208 °C
- Density
- 1.335 · 1.335
- refractive index
- 1.555 · 1.555-1.557
- Flash point
- 94 °C · 94 °C
- form
- clear liquid
- color
- White to Yellow to Green
- Specific Gravity
- 1.335 · 1.335
- Water Solubility
- Hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- BRN
- 781205 · 781205
- InChI
- 1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
- InChIKey
- GFEPANUKFYVALF-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cccc(c1)N=C=S
- CAS DataBase Reference
- 1840 · 1840-19-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H314-H335-H302-H312-H318-H331
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P310-P260h-P301+P330+P331-P303+P361+P353-P405-P501a
- target organs
- Respiratory system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi,T,C
- Risk Statements
- 36 · 36/37/38-20/21/22-36/37-34
- Safety Statements
- 36 · 36/37/39-26-45-28-27
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · WGK 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
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Corr. 1BSTOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (85.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 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 (95.7%)；Acute Tox. 4 (95.7%)；Skin Corr. 1B (97.9%)；Eye Dam. 1 (85.1%)；Acute Tox. 4 (95.7%)；STOT SE 3 (87.2%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- WGK 3
- ridadr
- 2810
- hs_code
- 29309090
- risk_code
- 36/37/38-20/21/22-36/37-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS06
- hazard_code
- Xn,Xi,T,C
- hazard_note
- Harmful/Irritant
- safety_code
- 36/37/39-26-45-28-27
- hazard_class
- 6.1
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H314-H335-H302-H312-H318-H331
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338-P310-P260h-P301+P330+P331-P303+P361+P353-P405-P501a
Chemistry & industry
Applications
UsesUsed as pharamaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [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]
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]
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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [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]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [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]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海凯睿生物科技有限公司021-5068 3667/17749785980/1029026415; 17749785980 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
菏泽丽泽生物科技有限公司10-15853052 15853052030
南京药石科技股份有限公司4000255188 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
郑州汇聚化工有限公司0371-55900031 18137872243 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
上海泰坦科技股份有限公司18616708014 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海百舜生物科技有限公司021-37581181 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
Related reactions
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Linked notes
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