3-Bromo-1,1,1-trifluoro-2-propanone (HCID 79008)

Names & identifiers

Preferred name: 3-Bromo-1,1,1-trifluoro-2-propanone
IUPAC: 3-bromo-1,1,1-trifluoropropan-2-one
English name: 3-Bromo-1,1,1-trifluoroacetone
Molecular formula: C3H2BrF3O
Molecular weight: 190.95

Names & synonyms

431-35-6Bromotrifluoroacetone3-Bromo-1,1,1-trifluoro-2-propanone3-Bromo-1,1,1-trifluoropropanone53REV65E853,3,3-trifluorobromoacetoneDTXSID30195690RefChem:121646DTXCID70118181207-071-93-Bromo-1,1,1-trifluoroacetone1-Bromo-3,3,3-trifluoroacetone

Show more names

3-Bromo-1,1,1-TrifluroacetoneTIMTEC-BB SBB0066051-Bromo-3,3,3-trifL3-BROMO-1,1,1-TRIFLUOROPANONE

3-bromo-1,1,1-trifluoropropan-2-oneMFCD00039237C3H2BrF3O2-Propanone, 3-bromo-1,1,1-trifluoro-1-Bromo-3,3,3-trifluoro-2-propanone3-bromo-1,1,1-trifluoro-propan-2-one1,1,1-TRIFLUORO-3-BROMOPROPANONE1,1,1-trifluoro-3-bromoacetone

Database identifiers

CAS: 431-35-6
PubChem CID: 79008
DTXSID: DTXSID30195690
UNII: 53REV65E85
EC Number: 207-071-9
Nikkaji: J196.118G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 97

Physicochemical properties

Melting point: -80 °C · <-80°C
Boiling point: 87 °C/743 · 87 °C/743 mmHg (lit.)
Density: 1.839 g/mL · 1.839 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.376(lit.)
Flash point: 41 °F · 41 °F
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
form: Liquid
color: Clear colorless to yellow
Specific Gravity: 1.839 · 1.839
Water Solubility: Immiscible with water.
Sensitive: Lachrymatory
BRN: 1703387 · 1703387
InChI: 1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
InChIKey: ONZQYZKCUHFORE-UHFFFAOYSA-N
SMILES: FC(F)(F)C(=O)CBr
CAS DataBase Reference: 431 · 431-35-6(CAS DataBase Reference)
FDA UNII: 53 REV65E85 · 53REV65E85
NIST Chemistry Reference: 1 · 1-Bromo-3,3,3-trifluoroacetone(431-35-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 225 · H225-H314
Precautionary statements: 210 · P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: F,C
Risk Statements: 11 · 11-34-37
Safety Statements: 16 · 16-26-36/37/39-45
RIDADR: 2924 · UN 2924 3/PG 2
WGK Germany: 3 · 3
F: 19 · 19
Hazard Note: Corrosive/Flammable/Lachrymatory
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29141900 · 29141900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Skin · Flam. Liq. 2Skin Corr. 1B
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 · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 5 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

Regulatory InformationStatus: Active Update: 06-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30030

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Skin Corr. 1B (100%)

Regulatory information

Regulatory InformationStatus: Active Update: 06-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30030

Safety data

F: 19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2924 3/PG 2
hs_code: 29141900
risk_code: 11-34-37
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: F,C
hazard_note: Corrosive/Flammable/Lachrymatory
safety_code: 16-26-36/37/39-45
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225-H314
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: Flam. Liq. 2Skin Corr. 1B
Precautionary statements: P210-P233-P240-P280-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses1-Bromo-3,3,3-trifluoroacetone is used in the preparation of 3-nonylthio-1,1,1-trifluoropropan-2-one and perfluoroalkylated trans-allylic alcohols. It is involved in the synthesis of cyclic tetrapeptides. Further, it reacts with potassium enolate of ethyl 4,4,4-trifluoroacetoacetate to produce ethyl 2,4-bis(trifluoromethyl)-4-hydroxydihydro-3-furoate.

Uses3-Bromo-1,1,1-trifluoroacetone may be used in the synthesis of:3-nonylthio-1,1,1-trifluoropropan-2-onecyclic tetrapeptides containing trifluoromethyl and pentafluoroethyl ketone as zinc binding functional groupperfluoroalkylated trans-allylic alcohols

General Description3-Bromo-1,1,1-trifluoroacetone reacts with potassium enolate of ethyl 4,4,4-trifluoroacetoacetate to yield ethyl 2,4-bis(trifluoromethyl)-4-hydroxydihydro-3-furoate.