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Basic information
- CAS
328-87-0- Standard SMILES
N#Cc1cc(C(F)(F)F)ccc1Cl- InChIKey
LCISFYAQKHOWBP-UHFFFAOYSA-N- Molecular formula
- C8H3ClF3N
- Average molar mass
- 205.56 g/mol
- Monoisotopic mass
- 204.99061144
Names & identifiers
- Preferred name
- 2-Chloro-5-(trifluoromethyl)benzonitrile
- IUPAC
- 2-chloro-5-(trifluoromethyl)benzonitrile
- English name
- 2-Chloro-5-(trifluoromethyl)benzonitrile
- Molecular formula
- C8H3ClF3N
- Molecular weight
- 205.56
Names & synonyms
2-Chloro-5-(trifluoromethyl)benzonitrile4-Chloro-3-cyanobenzotrifluorideBenzonitrile, 2-chloro-5-(trifluoromethyl)-EINECS 206-338-7NSC 88338DTXSID6059815LCISFYAQKHOWBP-UHFFFAOYSA-RefChem:86280DTXCID7038577206-338-7InChI=1/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3HLCISFYAQKHOWBP-UHFFFAOYSA-N
Show more names
2-CHLORO-5-TRIFLUOROMET4-Chloro-3-cyanbenzotrifluoride4-Chloro-3-cyanobenzotrifluoride98%4-Chloro-3-cyanobenzotrifluoride 98%2-chloro-5-trifluoromethylbnezonitrile2-chloro-5-(trifluoromethyl)-benzonitril2-CHLORO-5-TRIFLUOROMETHYLBNEZONITRILE 98%
328-87-02-Chloro-5-trifluoromethylbenzonitrileMFCD000197422-chloro-5-(trifluoromethyl)benzenecarbonitrileNSC88338NCIOpen2_005388SCHEMBL384969SCHEMBL29837271
Database identifiers
- CAS
328-87-0- PubChem CID
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Physicochemical properties
- Melting point
- 38 · 38-42 °C(lit.)
- Boiling point
- 210 · 210-212 °C(lit.)
- Density
- 1.481 g/mL · 1.481 g/mL at 25 °C(lit.)
- Flash point
- 215 °F · 215 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Gray to Brown
- BRN
- 1912184 · 1912184
- InChI
- InChI=1S/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
- InChIKey
- LCISFYAQKHOWBP-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC(C(F)(F)F)=CC=C1Cl
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 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 29-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/25065
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T,Xn
- hazard_note
- Toxic
- safety_code
- 26-36-36/37/39-22
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 2-chloro-5-(trifluoromethyl)-: INACTIVE
Applications
Uses4-Chloro-3-cyanobenzotrifluoride (CAS# 328-87-0) can be used to produce a thermal coupler control system in water supply systems.
General DescriptionSynthesis of 2-chloro-5-trifluoromethyl-benzonitrile, via Sandmeyer reaction of 2-chloro-5-trifluoromethylaniline with copper cyanide/sodium cyanide, is reported.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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]
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海赫文斯化工有限公司
Related reactions
12 records
Compound notes
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