Basic information
- CAS
99195-86-5- Standard SMILES
FC(F)(F)c1cc(Cl)ccc1N=C=S- InChIKey
OOJRRHXHHCEPTA-UHFFFAOYSA-N- Molecular formula
- C8H3ClF3NS
- Average molar mass
- 237.63 g/mol
- Monoisotopic mass
- 236.9626825
Names & identifiers
- Preferred name
- 4-Chloro-2-(trifluoromethyl)phenyl isothiocyanate
- IUPAC
- 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene
- English name
- 4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE
- Molecular formula
- C8H3ClF3NS
- Molecular weight
- 237.63
Names & synonyms
4-Chloro-2-(trifluoromethyl)phenyl isothiocyanateRefChem:521004670-999-199195-86-54-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene4-chloro-2-(trifluoromethyl)phenylisothiocyanateMFCD00270100SCHEMBL3665786SCHEMBL30562945DTXSID10371531ALBB-003095BBL037677
Show more names
4-Chloro-2-(trifluoromethyl)phenylisothiocyanate98%Benzene, 4-chloro-1-isothiocyanato-2-(trifluoromethyl)-4-Chloro-1-isothiocyanato-2-(trifluoromethyl)benzene, 5-Chloro-2-isothiocyanatobenzotrifluoride
STK502593AKOS005171079SY328589VS-14362DB-057764ST509456884-Chloro-2-(trifluoromethyl)phenyl isothiocyateH22538
Database identifiers
- CAS
99195-86-5- PubChem CID
- 2736689
- DTXSID
DTXSID10371531- EC Number
- 670-999-1
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Boiling point
- 118 °C · 118°C 18mm
- Density
- 1 · 1,45 g/cm3
- Sensitive
- Stench
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- RIDADR
- 2922 · UN2922
- Hazard Note
- Harmful/Stench
- HazardClass
- IRRITANT
- HS Code
- 2930909899 · 2930909899
- 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
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
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- ridadr
- UN2922
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Stench
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- 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)
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Suppliers16 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD
Related reactions
2 records
Compound notes
Loading…