3-(Trifluoromethyl)benzyl chloride (HCID 69716)

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 properties

XLogP: 3.5
Topological polar surface area: 0 Å²
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: 180 · 180-182 °C
Density: 1.254 g/mL · 1.254 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.464(lit.)
Flash point: 120 °F · 120 °F
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
NIST Chemistry Reference: 1 · Benzene, 1-(chloromethyl)-3-(trifluoromethyl)-(705-29-3)
EPA Substance Registry System: 1 · Benzene, 1-(chloromethyl)-3-(trifluoromethyl)- (705-29-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 226 · H226-H314
Precautionary statements: 210 · P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 10 · 10-34
Safety Statements: 16 · 16-26-36/37/39-45
RIDADR: 2920 · UN 2920 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive/Lachrymatory
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29036990 · 29036990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 Skin · Flam. Liq. 3Skin Corr. 1B
Limited Quantities: 1 L · 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)

Safety & regulation

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2920 8/PG 2
hs_code: 29036990
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.