4,4,4-Trifluorobutanal

HCID 2777083CAS 406-87-1

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Basic information

Standard SMILES: O=CCCC(F)(F)F
InChIKey: SCJCDNUXDWFVFI-UHFFFAOYSA-N
Molecular formula: C4H5F3O
Average molar mass: 126.08 g/mol
Monoisotopic mass: 126.02924944

Names & identifiers

Preferred name: 4,4,4-Trifluorobutanal
IUPAC: 4,4,4-trifluorobutanal
English name: 4,4,4-Trifluorobutyraldehyde
Molecular formula: C4H5F3O
Molecular weight: 126.08

Names & synonyms

4,4,4-trifluorobutanal406-87-1DTXSID10380365RefChem:284715DTXCID50331391691-630-04,4,4-trifluorobutyraldehydeMFCD001906434,4,4-Trifluorobutyraldehyde, tech.4,4,4-trifluoro-butyraldehydeButanal,4,4,4-trifluoro-Butanal, 4,4,4-trifluoro-

Show more names

5,5,5-trifluoropentanal4,4,4-trifluorobutyralde3-(Trifluoromethyl)propanal3,3,3-Trifluoropropanaldehyde4,4,4-Trifluorobutyraldehyde 95%

4,4,4-Trifluorobutanal 95%4,4,4-trifluoro-1-butanalSCHEMBL285606SCHEMBL605855SCHEMBL288592754,4,4-Trifluorobutyraldehyde95%AAA40687SBB085628

Database identifiers

CAS: 406-87-1
PubChem CID: 2777083
DTXSID: DTXSID10380365
EC Number: 691-630-0
Nikkaji: J1.143.380D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 75.8

Physicochemical properties

Boiling point: 94 · 94-97°C
Density: 1 · 1,2 g/cm3
refractive index: 1.3387 · 1.3387 (589.3 nm 25℃)
Flash point: -4 ° · -4°
InChI: InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h3H,1-2H2
InChIKey: SCJCDNUXDWFVFI-UHFFFAOYSA-N
SMILES: C(=O)CCC(F)(F)F
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210
Hazard Codes: F,Xi,Xn
Risk Statements: 36 · 36/37/38-51-36-22
Safety Statements: 26 · 26-36
RIDADR: 1993 · UN1993
Hazard Note: Flammable
HazardClass: IRRITANT, FLAMMABLE
HS Code: 29121900 · 29121900
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

Danger

H225 (33.3%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (33.3%)

Safety data

ridadr: UN1993
hs_code: 29121900
risk_code: 36/37/38-51-36-22
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F,Xi,Xn
hazard_note: Flammable
safety_code: 26-36
hazard_class: IRRITANT, FLAMMABLE
Hazard statements: H225
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P210