1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-

HCID 68411
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
559-94-4
Standard SMILES
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
InChIKey
QHOQGOZSTQAYRH-UHFFFAOYSA-N
Molecular formula
C10H5F7O2S
Average molar mass
322.2 g/mol
Monoisotopic mass
321.98984771

Names & identifiers

Preferred name
1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
IUPAC
4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione
English name
4,4,5,5,6,6,6-HEPTAFLUORO-1-(2-THIENYL)-1,3-HEXANEDIONE
Molecular formula
C10H5F7O2S
Molecular weight
322.2

Names & synonyms

4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-Perfluorobutyryl-(2-thenoyl)methaneNSC 9187RefChem:414999559-94-44,4,5,5,6,6,6-heptafluoro-1-(thiophen-2-yl)hexane-1,3-dione2-ThenoylperfluorobutyrylmethaneMFCD000470914,4,5,5,6,6,6-heptafluoro-1-(thien-2-yl)hexane-1,3-dione(Perfluorobutyryl)-2-thenoylmethaneDTXSID7060332
Show more names
2-2-(Heptafluorobutyryl)acetylthiophene4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-3-hexanedione4,4,5,5,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione,95%
4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dioneNSC-9187Heptafluoro-1-(2-thienyl)-1,3-hexanedioneC10H5F7O2SNSC91879XDK54AX2LSCHEMBL45977694,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)hexane-1,3-dione

Database identifiers

CAS
559-94-4
PubChem CID
68411
DTXSID
DTXSID7060332
UNII
9XDK54AX2L
EC Number
671-017-4
Nikkaji
J1.603.161E

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
62.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
10
Rotatable bonds
5
Heavy atoms
20

Physicochemical properties

Melting point
214.5 °C · 214.5°C
Boiling point
112 °C · 112 °C (8 mmHg)
Density
1.53 · 1.53
refractive index
1.5005 · 1.5005-1.5025
storage temp.
2 · under inert gas (nitrogen or Argon) at 2–8 °C
form
liquid

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.

Hazard information

Regulatory InformationS - indicates a substance that is identified in a final Significant New Use Rule.
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Regulatory information

Regulatory InformationS - indicates a substance that is identified in a final Significant New Use Rule.

Safety data

tsca
TSCA listed
hs_code
2934999090
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note
Irritant

Chemistry & industry

Uses & manufacturing

Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing Information1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-: INACTIVE

Suppliers14 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东顺奥化学试剂有限公司19928586137 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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