4,4,4-Trifluoro-3-methylbut-2-enoic acid

HCID 144338
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Basic information

CAS
69056-67-3
Standard SMILES
CC(=CC(=O)O)C(F)(F)F
InChIKey
QRRCTLYMABZQCS-UHFFFAOYSA-N
Molecular formula
C5H5F3O2
Average molar mass
154.09 g/mol
Monoisotopic mass
154.02416406

Names & identifiers

Preferred name
4,4,4-Trifluoro-3-methylbut-2-enoic acid
IUPAC
4,4,4-trifluoro-3-methylbut-2-enoic acid
English name
3-(Trifluoromethyl)crotonic acid
Molecular formula
C5H5F3O2
Molecular weight
154.09

Names & synonyms

4,4,4-trifluoro-3-methylbut-2-enoic acidSCHEMBL9369074,4,4-trifluoro-3-methyl-2-butenic acidDB-0552194,4,4-trifluoro-3-methyl-but-2-enoic acid3-(Trifluoromethyl)crotonic acidBETA-TRIFLUOROMETHYLCROTONIC ACID4,4,4-Trifluoro-3-methylcrotonic acid3-(TRIFLUOROMETHYL)BUT-2-EN-1-OIC ACID4,4,4-TRIFLUORO-3-METHYL-2-BUTENOIC ACID2-Butenoic acid, 4,4,4-trifluoro-3-methyl-3-(Trifluoromethyl)but-2-enoic acid, 4,4,4-Trifluoro-3-methylbut-2-enoic acid

Database identifiers

CAS
69056-67-3
PubChem CID
144338
DTXSID
DTXSID101274095

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Melting point
28 · 28-30 °C(lit.)
Boiling point
158 · 158-163 °C(lit.)
Density
1.318 g/mL · 1.318 g/mL at 25 °C(lit.)
refractive index
1.385 · 1.3850
Flash point
175 °F · 175 °F
pka
3.59 · 3.59±0.33(Predicted)

Safety & regulation

Safety data

wgk
3
ridadr
UN 3261 8/PG 3
hs_code
2916199590
risk_code
34
Signal word
Warning
Symbol(GHS)
GHS05

Chemistry & industry

Upstream & downstream products

Suppliers20 total

常州新氟化学有限公司13275212658 · [email protected]
Henan Rane Chemical Co., Ltd.+86-18738066252 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]

Related reactions

10 records
New reaction record

Compound notes

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