3-(Trifluoromethyl)benzyl chloride
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Basic information
- CAS
705-29-3- Standard SMILES
FC(F)(F)c1cccc(CCl)c1- InChIKey
XGASTRVQNVVYIZ-UHFFFAOYSA-N- Molecular formula
- C8H6ClF3
- Average molar mass
- 194.58 g/mol
- Monoisotopic mass
- 194.0110124
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)benzyl chloride
- IUPAC
- 1-(chloromethyl)-3-(trifluoromethyl)benzene
- English name
- 3-Chloromethyl-benzotrifluoride
- Molecular formula
- C8H6ClF3
- Molecular weight
- 194.58
Names & synonyms
705-29-31-(Chloromethyl)-3-(trifluoromethyl)benzene3-(Trifluoromethyl)benzyl chloride3-Trifluoromethylbenzyl chlorideBenzene, 1-(chloromethyl)-3-(trifluoromethyl)-m-Trifluoromethylbenzyl chlorideDTXSID0061036RefChem:95495DTXCID00466963-(Chloromethyl)benzotrifluoride3-Chloromethyl-benzotrifluorideMFCD00000908
Show more names
AKOS BBS-00004037α'-chloro-α,α,α-trifluoro-m-xyleneà'-chloro-à,à,à-trifluoro-m-xyleneMETA-TRIFLUOROMETHYLBENZYLCHLORIDE3-(Trifluoromethyl)benzylchloride98%Alpha-Chloro-Alpha',Alpha',Alpha'-Tr
NSC 5227alpha'-Chloro-alpha,alpha,alpha-trifluoro-m-xylene3-ChloromethylbenzotrifluorideNSC-5227.alpha.-Chloro-3-trifluoromethyltoluene3-(chloromethyl)-1-(trifluoromethyl)benzene.alpha.'-Chloro-.alpha.,.alpha.,.alpha.-trifluoro-m-xylene3-trifluoromethylbenzylchloride
Database identifiers
- CAS
705-29-3- PubChem CID
- 69716
- DTXSID
DTXSID0061036- UNII
- XG8S4F46BH
- EC Number
- 211-884-4
- Nikkaji
- J92B
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Melting point
- 32 · 32-36 °C
- Boiling point
- 70 °C/12 · 70 °C/12 mmHg
- Density
- 1.32 · 1.32
- refractive index
- 1.46 · 1.46
- Flash point
- 49 °C · 49 °C
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.254 · 1.254
- Sensitive
- Lachrymatory
- BRN
- 743242 · 743242
- InChI
- 1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
- InChIKey
- XGASTRVQNVVYIZ-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cccc(CCl)c1
- CAS DataBase Reference
- 705 · 705-29-3(CAS DataBase Reference)
- FDA UNII
- 8 S4F46BH · XG8S4F46BH
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2920 8/PG 2
- hs_code
- 2903999090
- risk_code
- 10-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 16-26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Flam. Liq. 3Skin Corr. 1B
- Precautionary statements
- P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
Uses3-(Trifluoromethyl)benzyl chloride was used in the synthesis of 4-nitro-3-trifluoromethyl-[N-(4-hydroxyphenyl)]benzamide.
General Description3-(Trifluoromethyl)benzyl chloride reacts with sodium salts of N,N-disubstituted dithiocarbamic acids to yield series of dithiocarbamates.
Upstream & downstream products
Downstream products
Related reactions
90 records
Compound notes
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