Basic information
- CAS
2251-65-2- Standard SMILES
O=C(Cl)c1cccc(C(F)(F)F)c1- InChIKey
RUJYJCANMOTJMO-UHFFFAOYSA-N- Molecular formula
- C8H4ClF3O
- Average molar mass
- 208.56 g/mol
- Monoisotopic mass
- 207.99027709
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)benzoyl chloride
- IUPAC
- 3-(trifluoromethyl)benzoyl chloride
- English name
- 3-(Trifluoromethyl)benzoyl chloride
- Molecular formula
- C8H4ClF3O
- Molecular weight
- 208.57
Names & synonyms
3-(Trifluoromethyl)benzoyl chloride2251-65-2m-(Trifluoromethyl)benzoyl chlorideBenzoyl chloride, 3-(trifluoromethyl)-m-Trifluoromethylbenzoyl chloride3-trifluoromethylbenzoyl chlorideEINECS 218-844-5NSC 88307DTXSID2062294RUJYJCANMOTJMO-UHFFFAOYSA-RefChem:92750DTXCID5036715
Show more names
MTF-BOCCLIN-052TIMTEC-BB SBB006693trifluoromethylbenzoyl chloridem-Trifluiromethylbenzoyl chloride3-(trifluoromethyl)-benzoylchloridà,à,à-trifluoro-m-toluoyl chloride3-(Chlorocarbonyl)benzotrifluoride
InChI=1/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4HRUJYJCANMOTJMO-UHFFFAOYSA-Nalpha,alpha,alpha-Trifluoro-m-toluoyl chlorideMFCD00000680L4BVG73ZFZm-Toluoyl chloride, alpha,alpha,alpha-trifluoro-NSC-883073-(trifluoromethyl)benzoylchloride
Database identifiers
- CAS
2251-65-2- PubChem CID
- 75257
- DTXSID
DTXSID2062294- UNII
- L4BVG73ZFZ
- EC Number
- 218-844-5
- Nikkaji
- J213.144G
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Boiling point
- 184 · 184-186 °C/750 mmHg (lit.)
- Density
- 1.383 g/mL · 1.383 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.477(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- RT, stored under nitrogen
- form
- Liquid
- Specific Gravity
- 1.383 · 1.383
- color
- Clear light yellow
- Water Solubility
- decomposes
- Sensitive
- Lachrymatory
- BRN
- 391266 · 391266
- InChI
- InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
- InChIKey
- RUJYJCANMOTJMO-UHFFFAOYSA-N
- SMILES
- C(Cl)(=O)C1=CC=CC(C(F)(F)F)=C1
- CAS DataBase Reference
- 2251 · 2251-65-2(CAS DataBase Reference)
- FDA UNII
- 4 BVG73ZFZ · L4BVG73ZFZ
- NIST Chemistry Reference
- 3 · 3-(Trifluoromethyl)benzoyl chloride(2251-65-2)
- EPA Substance Registry System
- 3 · Benzoyl chloride, 3-(trifluoromethyl)- (2251-65-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34-37-29
- Safety Statements
- 26 · 26-36/37/39-45-8
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- F
- 19 · 19-21
- Hazard Note
- Corrosive/Lachrymatory
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163990 · 29163990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin 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
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- F
- 19-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163990
- risk_code
- 34-37-29
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 26-36/37/39-45-8
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- 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
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoyl chloride, 3-(trifluoromethyl)-: ACTIVE
Applications
Uses3-(Trifluoromethyl)benzoyl chloride has been used in the preparation of intermediates, required for synthesis of C-2 and C-3 substituted pyrazolo[1,5-a]pyrimidines.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
325 records
Compound notes
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