Basic information
- CAS
52181-51-8- Standard SMILES
FC(F)(F)c1ccccc1Cl- InChIKey
DGRVQOKCSKDWIH-UHFFFAOYSA-N- Molecular formula
- C7H4ClF3
- Average molar mass
- 180.55 g/mol
- Monoisotopic mass
- 179.9953623
Names & identifiers
- Preferred name
- 1-Chloro-2-(trifluoromethyl)benzene
- IUPAC
- 1-chloro-2-(trifluoromethyl)benzene
- English name
- 2-Chlorobenzotrifluoride
- Molecular formula
- C7H4ClF3
- Molecular weight
- 180.55
Names & synonyms
2-Chlorobenzotrifluoride88-16-41-Chloro-2-(trifluoromethyl)benzeneo-ChlorobenzotrifluorideChlorobenzotrifluoride2-Chloro(trifluoromethyl)benzeneo-(Trifluoromethyl)chlorobenzeneBenzene, 1-chloro-2-(trifluoromethyl)-2-Chloro-alpha,alpha,alpha-trifluorotolueneo-(Trifluoromethyl)phenyl chloride52181-51-8o-Chloro-alpha,alpha,alpha-trifluorotoluene
Show more names
2-Chloro-alpha2-Chlorobenzotrifluo2-Chlorobezotrifluorideo-TrifluoromethylphenylO-CHLOROBENZOTRIFLURIDE2-CHLOROTRIFLUOROTOLUENE
Benzene, chloro(trifluoromethyl)-Chlorotrifluorotoluene(Trifluoromethyl)chlorobenzeneCHLORO(TRIFLUOROMETHYL)BENZENENSC 10307CCRIS 2809DTXSID90247742-(TRIFLUOROMETHYL)CHLOROBENZENE
Database identifiers
- CAS
52181-51-8、88-16-4- PubChem CID
- 6921
- DTXSID
DTXSID9024774- ChEMBL
CHEMBL1301432- UNII
- 0V2SO8M97N
- EC Number
- 201-805-1
- Nikkaji
- J61.498J
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
Density1.254 @ 30°C
Boiling Point152.2 °C @760 [mm Hg]
Kovats Retention Index883.4；883.4
Physicochemical properties
- Melting point
- -7.4 °C · -7.4 °C
- Boiling point
- 152 °C · 152 °C(lit.)
- Density
- 1.379 g/mL · 1.379 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.456(lit.)
- Flash point
- 138 °F · 138 °F
- storage temp.
- Flammables area
- form
- clear liquid
- color
- Colorless to Light yellow
- Specific Gravity
- 1.379 · 1.379
- explosive limit
- 1.7 % · 1.7%(V)
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL at 19.5 ºC
- BRN
- 510993 · 510993
- Exposure limits
- 2.5 mg/m3NIOSH: · ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3
- Stability
- Stable. Flammable. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
- InChIKey
- DGRVQOKCSKDWIH-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccccc1Cl
- CAS DataBase Reference
- 88 · 88-16-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 V2SO8M97N · 0V2SO8M97N
- NIST Chemistry Reference
- 1 · Benzene, 1-chloro-2-(trifluoromethyl)-(88-16-4)
- EPA Substance Registry System
- 2 · 2-Chlorobenzotrifluoride (88-16-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H411-H226
- Precautionary statements
- 501 · P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,F,Xn,N
- Risk Statements
- 10 · 10-36/37/38-22
- Safety Statements
- 26 · 26-36-36/37/39-16
- RIDADR
- 2234 · UN 2234 (CHLOROBENZOTRIFLUORIDES)
- WGK Germany
- 3 · 3
- RTECS
- 9141000 · XS9141000
- Hazard Note
- Flammable/Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29036990 · 29036990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (90.8%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (76.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (88%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 284 reports by companies from 10 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
Regulatory Information
Chemical: Benzene, 1-chloro-2-(trifluoromethyl)-
1-Chloro-2-(trifluoromethyl)-benzene: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazard Classes and Categories
Flam. Liq. 3 (90.8%)；Acute Tox. 4 (76.8%)；Skin Irrit. 2 (88%)；Eye Irrit. 2 (88%)；STOT SE 3 (87.7%)
Flammable agents - 2nd degree, Reactive agents - 1st degree
Safety & protection
Protective Action Criteria (PAC)
20 [mg/m3]
220 [mg/m3]
1300 [mg/m3]
Regulatory information
Regulatory Information
Chemical: Benzene, 1-chloro-2-(trifluoromethyl)-
1-Chloro-2-(trifluoromethyl)-benzene: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XS9141000
- ridadr
- UN 2234 (CHLOROBENZOTRIFLUORIDES)
- hs_code
- 29036990
- risk_code
- 10-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- Xi,F,Xn,N
- hazard_note
- Flammable/Irritant
- safety_code
- 26-36-36/37/39-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H411-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-chloro-2-(trifluoromethyl)-: ACTIVE
Applications
UsesDye intermediate, chemical intermediate, solvent, and dielectric fluid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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