CAS 402-44-8 Benzene, 1-fluoro-4-(trifluoromethyl)- (HCID 67873)

Names & identifiers

Preferred name: Benzene, 1-fluoro-4-(trifluoromethyl)-
IUPAC: 1-fluoro-4-(trifluoromethyl)benzene
English name: 4-Fluorobenzotrifluoride
Molecular formula: C7H4F4
Molecular weight: 164.1

Names & synonyms

4-Fluorobenzotrifluoride402-44-81-Fluoro-4-(trifluoromethyl)benzenep-FluorobenzotrifluorideBenzene, 1-fluoro-4-(trifluoromethyl)-p-Fluorotrifluoromethylbenzenep-(Trifluoromethyl)fluorobenzeneNSC 88289EINECS 206-944-1alpha,alpha,alpha,p-TetrafluorotolueneToluene, p,alpha,alpha,alpha-tetrafluoro-DTXSID5059951

Show more names

p-Fluorotrif4-tetrafluorotoluene4-Fluorobenzotrifluo4-Fluorobezotrifluoride4-fluotobenzotrifluoride4-FLUOROBENZOTRILFUORIDE4-Flourobenzotrifluoride

RefChem:562488DTXCID4039732InChI=1/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4alpha,alpha,alpha,4-TetrafluorotolueneMFCD00000399C7H4F4NSC-882894-fluoro-1-(trifluoromethyl)benzene

Database identifiers

CAS: 402-44-8
PubChem CID: 67873
DTXSID: DTXSID5059951
UNII: 3924TS9FC3
EC Number: 206-944-1
Nikkaji: J213.653H

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 42 · −42-−41.7 °C(lit.)
Boiling point: 102 · 102-105 °C(lit.)
Density: 1.293 g/mL · 1.293 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.401(lit.)
Flash point: 51 °F · 51 °F
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
Specific Gravity: 1.293 · 1.2930
color: Clear colorless
Water Solubility: Slightly soluble in water.
BRN: 1909390 · 1909390
InChI: 1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey: UNNNAIWPDLRVRN-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)C(F)(F)F
CAS DataBase Reference: 402 · 402-44-8(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Benzene, 1-fluoro-4-(trifluoromethyl)-(402-44-8)
EPA Substance Registry System: 4 · 4-Fluorobenzotrifluoride (402-44-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xi,F+
Risk Statements: 11 · 11-36/37/38
Safety Statements: 16 · 16-26-33-24/25-7/9
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
Hazard Note: Flammable/Irritant
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29039990 · 29039990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 29039990
risk_code: 11-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi,F+
hazard_note: Flammable/Irritant
safety_code: 16-26-33-24/25-7/9
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H225-H315-H319-H335
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-fluoro-4-(trifluoromethyl)-: INACTIVE

Applications · 1 item

Uses4-Fluorobenzotrifluoride was used in the synthesis of 2,2-bis(trifluoromethylphenoxy)biphenyl via nucleophilic aromatic substitution reaction with 2,2-biphenol, (S)-fluoxetine, potent inhibitor of neuronal serotonin-uptake and 1-aryloxy-2-substituted aminomethyltetrahydronaphthalene derivatives.

Upstream & downstream products

Upstream raw materials

Downstream products

2-Fluoro-5-(trifluoromethyl)benzoic acid 4-(Trifluoromethyl)-biphenyl 4-Methoxy-3-nitrobenzotrifluoride (S)-Norfluoxetine 2-Fluoro-5-(trifluoromethyl)phenylboronic acid 2-Methoxy-5-(trifluoromethyl)aniline

Suppliers100 total

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]

上海策嵘生物科技有限公司[email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

82 records

New reaction record

HRID 49434As reactantuspto-grants-2004_03

HRID 49435As reactantuspto-grants-2004_03

HRID 140720As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 277149As reactantuspto-grants-2002_03

HRID 277150As reactantuspto-grants-2002_03

HRID 326401As reactantuspto-grants-1993_12

HRID 437574As reactantuspto-grants-1977_06

HRID 456538As reactantuspto-grants-2007_03

Compound notes

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Basic information