CAS 461-18-7 4,4,4-Trifluorobutan-1-ol (HCID 136307)

Names & identifiers

Preferred name: 4,4,4-Trifluorobutan-1-ol
IUPAC: 4,4,4-trifluorobutan-1-ol
English name: 4,4,4-TRIFLUORO-1-BUTANOL
Molecular formula: C4H7F3O
Molecular weight: 128.09

Names & synonyms

4,4,4-Trifluoro-1-butanol4,4,4-trifluorobutan-1-olRefChem:506981610-282-2461-18-74,4,4-Trifluorobutanol4,4,4-trifluoro-butan-1-ol4,4,4-trifluorobutanol-1MFCD000414831-BUTANOL, 4,4,4-TRIFLUORO-SCHEMBL790294,4,4-Trifluoro-1-butanol #

Show more names

4,4,4-Trifluoro-n-butanolTrifluorobutanol4,4,4-trifluoroprolol4,4,4-Trifluorobutan-14,4,4-Trifluoro-1-butano4,4,4-Trifluorobutanol,98%

DTXSID40196714SB40515EN300-639624,4,4-Trifluorobutane-1-olA6485FT-0616971SCHEMBL79028SCHEMBL1515369

Database identifiers

CAS: 461-18-7
PubChem CID: 136307
DTXSID: DTXSID40196714
ChEMBL: CHEMBL4438811
EC Number: 610-282-2
Nikkaji: J1.150.119B

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 58.8

Experimental & physicochemical properties

PFASPFAS -> F-telomer alcohols (FTOH)

LogP0.9

Physicochemical properties

Boiling point: 123 °C · 123 °C
Density: 1 · 1,193 g/cm3
refractive index: 1.3425 · 1.3425
Flash point: 52 °C · 52°C
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
pka: 14.76 · 14.76±0.10(Predicted)
color: Colorless to Almost colorless
BRN: 1736068 · 1736068
InChI: InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKey: VKRFUGHXKNNIJO-UHFFFAOYSA-N
SMILES: C(O)CCC(F)(F)F
CAS DataBase Reference: 461 · 461-18-7(CAS DataBase Reference)
EPA Substance Registry System: 4 · 4,4,4-Trifluorobutan-1-ol (461-18-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H302-H319
Precautionary statements: 210 · P210-P301+P312+P330-P305+P351+P338
Hazard Codes: F,Xn
Risk Statements: 10 · 10-22-36
Safety Statements: 23 · 23-24/25-26
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
Hazard Note: Flammable
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29055900 · 29055900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

wgk: 3
ridadr: 1993
hs_code: 29055900
risk_code: 10-22-36
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xn
hazard_note: Flammable
safety_code: 23-24/25-26
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3
Precautionary statements: P210-P301+P312+P330-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use ClassificationPFAS -> F-telomer alcohols (FTOH)

Applications · 1 item

Uses4,4,4-Trifluoro-1-butanol is a fluorinated alcohol compound used as a synthetic reagent or organic solvent. It can react with aldehydes and ketones to form alcohols and with carboxylic acids to form esters. It can also react with halogens to form halogenated hydrocarbons and with nitrogen-containing compounds to form amines and other compounds. Its solvent properties contribute to the efficient dissolution and preparation of other compounds.