(Trifluoromethoxy)benzene (HCID 68010)

Names & identifiers

Preferred name: (Trifluoromethoxy)benzene
IUPAC: trifluoromethoxybenzene
English name: (Trifluoromethoxy)benzene
Molecular formula: C7H5F3O
Molecular weight: 162.11

Names & synonyms

(Trifluoromethoxy)benzene456-55-3Benzene, (trifluoromethoxy)-EINECS 207-269-5DTXSID4060028RefChem:408558DTXCID2040440207-269-5TrifluoromethoxybenzenePhenyl trifluoromethyl etherMFCD000408321-(trifluoromethoxy)benzene

Show more names

(Trifuoromethoxy)benzenetrifluoroanisole(Trifluoromethoxy)bePretomanid Impurity 1à,à,à-trifluoroanisoleα,α,α-TrifluoroanisoleTrifluoeomethoxybenzeneTrifluoromethoxubenzene

trifluorophenoxymethanealpha,alpha,alpha-Trifluoroanisolea,a,a-Trifluoroanisoletrifluoromethoxy-benzenep-trifluoromethoxybenzene(trifluoromethoxy)-benzenetrifluoromethyl phenyl etherSCHEMBL8685

Database identifiers

CAS: 456-55-3
PubChem CID: 68010
DTXSID: DTXSID4060028
ChEMBL: CHEMBL4646410
UNII: ZN7LB36Z85
EC Number: 207-269-5
Nikkaji: J196.166G

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP3.17

Physicochemical properties

Melting point: -49.9 °C · -49.9°C
Boiling point: 102 °C · 102 °C(lit.)
Density: 1.226 g/mL · 1.226 g/mL at 25 °C(lit.)
vapor pressure: 41.3 mm · 41.3 mm Hg ( 25 °C)
refractive index: 20 · n20/D 1.406(lit.)
Flash point: 54 °F · 54 °F
storage temp.: 2 · Sealed in dry,2-8°C
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.226 · 1.226
BRN: 2043132 · 2043132
InChI: 1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
InChIKey: GQHWSLKNULCZGI-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc1ccccc1
CAS DataBase Reference: 456 · 456-55-3(CAS DataBase Reference)
NIST Chemistry Reference: Trifluoromethoxybenzene(456-55-3)
EPA Substance Registry System: (Trifluoromethoxy)benzene (456-55-3)
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,C
Risk Statements: 11 · 11-36/37/38
Safety Statements: 16 · 16-26-36/37/39-9-33
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
Hazard Note: Flammable/Corrosive
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29093090 · 29093090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active
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 48 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: 29093090
risk_code: 11-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi,C
hazard_note: Flammable/Corrosive
safety_code: 16-26-36/37/39-9-33
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)
REACH Registrations: Active
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, (trifluoromethoxy)-: ACTIVE

Applications · 2 items

Uses(Trifluoromethoxy)benzene is an aryl trifluoromethyl ether. (Trifluoromethoxy)benzene can be prepared from 4-chloro-1-(trifluoromethoxy)benzene via hydrogenolysis. Conformation of (trifluoromethoxy)benzene in the gas phase has been studied by electron diffraction and spectroscopy supplemented with ab initio calculations.

General Description(Trifluoromethoxy)benzene is an aryl trifluoromethyl ether. (Trifluoromethoxy)benzene can be prepared from 4-chloro-1-(trifluoromethoxy)benzene via hydrogenolysis. Conformation of (trifluoromethoxy)benzene in the gas phase has been studied by electron diffraction and spectroscopy supplemented with ab initio calculations.

Upstream & downstream products

Upstream raw materials

Downstream products

2-(Trifluoromethoxy)benzamide 4'-(Trifluoromethoxy)acetophenone 2-Trifluoromethoxyphenol 4-(Trifluoromethoxy)nitrobenzene 1-Bromo-4,5-difluoro-2-(trifluoromethoxy)benzene 2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one 1-Chloro-2-(trifluoromethoxy)benzene 2-(Trifluormethoxy)phenylboronic acid

Suppliers50 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]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

上海策嵘生物科技有限公司[email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

24 records

New reaction record

HRID 109127As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 161064As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 161785As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 192660As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 469135As reactantuspto-grants-2014_01

HRID 543467As reactantuspto-grants-1984_05

HRID 679603As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 701140As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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Basic information