2,4-Difluorobenzyl alcohol

HCID 91867

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Basic information

CAS: 56456-47-4
Standard SMILES: OCc1ccc(F)cc1F
InChIKey: NIJZBWHOHNWJBX-UHFFFAOYSA-N
Molecular formula: C7H6F2O
Average molar mass: 144.12 g/mol
Monoisotopic mass: 144.03867125

Names & identifiers

Preferred name: 2,4-Difluorobenzyl alcohol
IUPAC: (2,4-difluorophenyl)methanol
English name: 2,4-Difluorobenzyl alcohol
Molecular formula: C7H6F2O
Molecular weight: 144.12

Names & synonyms

2,4-Difluorobenzyl alcohol56456-47-4(2,4-Difluorophenyl)methanolBenzenemethanol, 2,4-difluoro-2,4-DifluorobenzenemethanolEINECS 260-191-32,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENENIJZBWHOHNWJBX-UHFFFAOYSA-DTXSID70205005RefChem:443581DTXCID30127496260-191-3

Show more names

RARECHEM AL BD 02132,4-Difluorobenzyl a3,4-difluorobenzyl alcoho2,4-DIFLURO BENZYL ALCOHOL2,4-DifluorobenzylAlcohol>2,4-Difluorobenzylalcohol98%(2,4-DIFLUORO-PHENYL)-METHANOL

InChI=1/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2MFCD00009983SVX5XQB2MB2,4-diflouro benzyl alcoholSCHEMBL930242, 4-Difluorobenzyl alcohol24B2,4-Difluorobenzylalcohol

Database identifiers

CAS: 56456-47-4
PubChem CID: 91867
DTXSID: DTXSID70205005
UNII: SVX5XQB2MB
EC Number: 260-191-3
Nikkaji: J208.422H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals -> Metabolite of Dolutegravir

Pharmaceuticals -> Listed in ZINC15

Physicochemical properties

Boiling point: 52 °C · 52 °C
Density: 1.29 g/mL · 1.29 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.487(lit.)
Flash point: 194 °F · 194 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
pka: 13.82 · 13.82±0.10(Predicted)
Specific Gravity: 1.29 · 1.290
color: Colorless to Light orange to Yellow
BRN: 2501944 · 2501944
InChI: InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKey: NIJZBWHOHNWJBX-UHFFFAOYSA-N
SMILES: C1(CO)=CC=C(F)C=C1F
CAS DataBase Reference: 56456 · 56456-47-4(CAS DataBase Reference)
FDA UNII: 5 XQB2MB · SVX5XQB2MB
NIST Chemistry Reference: 2 · 2,4-Difluorobenzyl alcohol(56456-47-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H227-H315-H319
Precautionary statements: 210 e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501 · P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: III
HS Code: 29062990 · 29062990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29062990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
packing_group: III
Hazard statements: H335-H227-H315-H319
Precautionary statements: P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501