4-(Trifluoromethyl)benzenemethanol (HCID 67684)

Names & identifiers

Preferred name: 4-(Trifluoromethyl)benzenemethanol
IUPAC: [4-(trifluoromethyl)phenyl]methanol
English name: 4-(Trifluoromethyl)benzyl alcohol
Molecular formula: C8H7F3O
Molecular weight: 176.14

Names & synonyms

4-(Trifluoromethyl)benzyl alcohol349-95-14-(trifluoromethyl)benzenemethanolDTXSID40188457Para-(trifluoromethyl)benzyl alcoholRefChem:517138DTXCID70110948206-494-6[4-(Trifluoromethyl)phenyl]methanol(4-(trifluoromethyl)phenyl)methanolp-Trifluoromethylbenzyl alcoholMFCD00004661

Show more names

TFMP2OPTF-BYLRARECHEM AL BD 01114-(Trifluoromethyl)Benzylp-Trifluoromethylbenzyl alchol4-(Trifluoromethyl) benzylalcholP-(TRIFLUOROMETHYL)BENZYL ALCOHOL

4-(Trifluoromethyl)benzylic alcoholBenzenemethanol, 4-(trifluoromethyl)-4-hydroxymethylbenzotrifluoride(4-Trifluoromethyl-phenyl)-methanol4-trifluoromethylbenzyl alcohol4-trifluoromethyl benzene methanol[4-(trifluoromethyl)phenyl]methan-1-olCCRIS 5117

Database identifiers

CAS: 349-95-1
PubChem CID: 67684
DTXSID: DTXSID40188457
ChEBI: CHEBI:156310
EC Number: 206-494-6
Nikkaji: J150.012K

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 22 · 22-25 °C
Boiling point: 78 · 78-80 °C/4 mmHg (lit.)
Density: 1.286 g/mL · 1.286 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.459(lit.)
Flash point: 213 °F · 213 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid After Melting
pka: 13.91 · 13.91±0.10(Predicted)
Specific Gravity: 1.286 · 1.286
color: Clear colorless to light brown
Water Solubility: Soluble in water.
BRN: 1450174 · 1450174
InChI: InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
InChIKey: MOOUWXDQAUXZRG-UHFFFAOYSA-N
SMILES: C1(CO)=CC=C(C(F)(F)F)C=C1
CAS DataBase Reference: 349 · 349-95-1(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-(Trifluoromethyl)benzyl alcohol(349-95-1)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
F: 10 · 10-23
Hazard Note: Irritant
HazardClass: CORROSIVE
HS Code: 29062900 · 29062900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.8%)

Safety data

F: 10-23
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29062900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: CORROSIVE
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses4-(Trifluoromethyl)benzyl alcohol, is used as a pharmaceutical intermediate, it is also used to predict the NMR spectrum. 4-(Trifluoromethyl)benzyl alcohol is employed as a reagent in, for example, kinetic studies of phosphonoformate prodrugs and aquachromium(IV).

General DescriptionPhotocatalytic oxidation of 4-(trifluoromethyl)benzyl alcohol to corresponding aldehydes on TiO2 photocatalyst under O2 atmosphere has been reported.

Upstream & downstream products

Downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Additional notes

DefinitionChEBI: 4-(trifluoromethyl)benzyl alcohol is an aromatic primary alcohol. It is functionally related to a benzyl alcohol.

Related reactions

83 records

New reaction record

HRID 81262As reactantuspto-grants-2014_09

HRID 92626As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 105922As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 140948As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 153423As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 154175As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 180963As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 187112As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

Loading…

Basic information