2,2-Difluoropropane-1,3-diol

HCID 95744

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Basic information

CAS: 428-63-7
Standard SMILES: OCC(F)(F)CO
InChIKey: AMCKYDINHDOOCB-UHFFFAOYSA-N
Molecular formula: C3H6F2O2
Average molar mass: 112.08 g/mol
Monoisotopic mass: 112.03358587

Names & identifiers

Preferred name: 2,2-Difluoropropane-1,3-diol
IUPAC: 2,2-difluoropropane-1,3-diol
English name: 2,2-difluoropropane-1,3-diol
Molecular formula: C3H6F2O2
Molecular weight: 112.08

Names & synonyms

2,2-difluoropropane-1,3-diolRefChem:441169807-402-2428-63-72,2-DIFLUORO-1,3-PROPANEDIOL1,3-Propanediol, 2,2-difluoro-MFCD16619633C3H6F2O2NSC32744NSC 32744SCHEMBL711852SCHEMBL1461572

Show more names

2, 2-Difluoro-1, 3-propanediol2,2-Difluoropropane-1,3-diol 96%2,2-Difluoro-1,3-dihydroxypropane

DTXSID20195487NSC-32744AKOS007930412PB42807AS-48669SY026989DB-181538CS-0094694

Database identifiers

CAS: 428-63-7
PubChem CID: 95744
DTXSID: DTXSID20195487
EC Number: 807-402-2

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 48.9

Physicochemical properties

Melting point: 52.53 °C · 52.53 °C
Boiling point: 250.9 · 250.9±35.0 °C(Predicted)
Density: 1.334 · 1.334±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: Solid
pka: 13.24 · 13.24±0.10(Predicted)
Appearance: Colorless to off-white Solid-liquid mixture
InChI: InChI=1S/C3H6F2O2/c4-3(5,1-6)2-7/h6-7H,1-2H2
InChIKey: AMCKYDINHDOOCB-UHFFFAOYSA-N
SMILES: C(O)C(F)(F)CO
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2905599890 · 2905599890

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.