CAS 440-60-8 2,3,4,5,6-Pentafluorobenzyl Alcohol (HCID 9923)

Overview

2,3,4,5,6-pentafluorobenzyl alcohol is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.

Names & identifiers

Preferred name: 2,3,4,5,6-Pentafluorobenzyl Alcohol
IUPAC: (2,3,4,5,6-pentafluorophenyl)methanol
English name: 2,3,4,5,6-Pentafluorobenzyl alcohol
Molecular formula: C7H3F5O
Molecular weight: 198.09

Names & synonyms

2,3,4,5,6-Pentafluorobenzyl alcohol440-60-8(Perfluorophenyl)methanolPentafluorobenzyl alcohol(2,3,4,5,6-Pentafluorophenyl)methanol(Pentafluorophenyl)methanolBenzenemethanol, 2,3,4,5,6-pentafluoro-FYY8AJK1SPNSC-97003CHEBI:44903DTXSID001960135FBzOH

Show more names

(Hydroxymethyl)peRARECHEM AL BD 0017pentaflurobenzenenitrilePENTAFLUOROPHENYLMETHANOLPentafluorobenzylAlcohol>Pentafluorobenzylalcohol,98%N-butyl-7-methyl-6-purinaminePentafluorobenzyl alcohol 98%

RefChem:81228DTXCID10118504207-126-7(Hydroxymethyl)pentafluorobenzeneMFCD00004602NSC 97003Maybridge3_000177BENZYL ALCOHOL, 2,3,4,5,6-PENTAFLUORO-

Database identifiers

CAS: 440-60-8
PubChem CID: 9923
DTXSID: DTXSID00196013
ChEBI: CHEBI:44903
UNII: FYY8AJK1SP
EC Number: 207-126-7
Nikkaji: J150.865B

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 37 · 37-38 °C(lit.)
Boiling point: 114 · 114-115 °C60 mm Hg(lit.)
Density: 1.4485 · 1.4485 (estimate)
Flash point: 190 °F · 190 °F
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 13.07 · 13.07±0.10(Predicted)
color: White
BRN: 2052669 · 2052669
InChI: InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
InChIKey: PGJYYCIOYBZTPU-UHFFFAOYSA-N
SMILES: C1(CO)=C(F)C(F)=C(F)C(F)=C1F
CAS DataBase Reference: 440 · 440-60-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 AJK1SP · FYY8AJK1SP
NIST Chemistry Reference: 2 · 2,3,4,5,6-Pentafluorobenzyl alcohol(440-60-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312a-P330-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 36 · 36-36/37/39-26-22-24/25
WGK Germany: 3 · 3
RTECS: 695000 · DP0695000
HazardClass: IRRITANT
HS Code: 29062900 · 29062900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2,3,4,5,6-Pentafluorobenzylalcohol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DP0695000
hs_code: 29062900
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 36-36/37/39-26-22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312a-P330-P501a

Chemistry & industry

Applications

Uses2,3,4,5,6-Pentafluorobenzyl alcohol was used in the synthesis of pentafluorobenzyloxy substituted metal-free phthalocyanine.

General DescriptionStructures of complex of horse liver alchohol dehydrogenase enzyme with 2,3,4,5,6-pentafluorobenzyl alcohol has been investigated by X-ray crystallography.