CAS 108211-36-5 (+-)-3-Hydroxy-4,4,4-trifluorobutanoic acid (HCID 228892)

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Basic information

CAS: 108211-36-5
Standard SMILES: O=C(O)CC(O)C(F)(F)F
InChIKey: ASQMUMZEQLWJRC-UHFFFAOYSA-N
Molecular formula: C4H5F3O3
Average molar mass: 158.08 g/mol

Names & identifiers

Preferred name: (+-)-3-Hydroxy-4,4,4-trifluorobutanoic acid
IUPAC: 4,4,4-trifluoro-3-hydroxybutanoic acid
English name: (RS)-4,4,4-TRIFLUORO-3-HYDROXYBUTYRIC ACID
Molecular formula: C4H5F3O3
Molecular weight: 158.08

Names & synonyms

86884-21-1(3R)-3-Hydroxy-4,4,4-trifluorobutanoic acidRefChem:390819(+-)-3-Hydroxy-4,4,4-trifluorobutanoic acid687-903-9800-350-1108211-36-54,4,4-trifluoro-3-hydroxybutanoic acidMFCD00088012(+/-)-3-Hydroxy-4,4,4-trifluorobutanoic acid400-35-13-Hydroxy-4,4,4-trifluorobutanoic acid

Show more names

4,4,4-Trifluoro-3-hydroxy-butyric acidButanoic acid, 4,4,4-trifluoro-3-hydroxy-rac-4,4,4-trifluoro-3-hydroxybutanoic acid(RS)-4,4,4-TRIFLUORO-3-HYDROXYBUTYRIC ACID(+/-)-3-Hydroxy-4,4,4-trifluorobutyric acid(+/-)-3-Hydroxy-4,4,4-trifluorobutanoic acid 97+%3-Hydroxy-4,4,4-trifluorobutyric acid, 3-Hydroxy-3-(trifluoromethyl)propanoic acid

NSC220724,4,4-Trifluoro-3-hydroxybutanoicAcidSCHEMBL321641NSC-22072XH1262AKOS000282143AKOS016843301SB44819

Database identifiers

CAS: 108211-36-5、400-35-1、86884-21-1
PubChem CID: 228892
EC Number: 687-903-9、800-350-1

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 130

Physicochemical properties

Melting point: 69.5 · 69.5-70 °C
Boiling point: 96 · 96-98 °C(Press: 3 Torr)
Density: 1.527 · 1.527±0.06 g/cm3(Predicted)
pka: 3.72 · 3.72±0.10(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P271-P280
HS Code: 2916199590 · 2916199590

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Hazard Classes and Categories · 2 items

Skin Corr. 1B (100%)

Skin Irrit. 2 (100%)

Safety data

hs_code: 2916199590
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P271-P280

Chemistry & industry

Suppliers25 total

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Wuhan Konberd Biotech Co., Ltd+undefined-18986093962 · [email protected]

ChemeGen 中国18818260767 · [email protected]

上海思域化工科技有限公司86-21-34053660 · [email protected]

成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]

Related reactions

2 records

New reaction record

HRID 94347As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 205165As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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