CAS 672-31-1 3-(Pentafluorothio)phenol (HCID 2779201)

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Basic information

CAS: 672-31-1
Standard SMILES: Oc1cccc(S(F)(F)(F)(F)F)c1
InChIKey: KVOACEHJTNSNBD-UHFFFAOYSA-N
Molecular formula: C6H5F5OS
Average molar mass: 220.16 g/mol
Monoisotopic mass: 219.99812688

Names & identifiers

Preferred name: 3-(Pentafluorothio)phenol
IUPAC: 3-(pentafluoro-λ6-sulfanyl)phenol
English name: 3-(PENTAFLUOROSULFANYL)PHENOL
Molecular formula: C6H5F5OS
Molecular weight: 220.16

Names & synonyms

3-(Pentafluorothio)phenol672-31-1DTXSID10381317RefChem:275797DTXCID90332342691-575-23-(PENTAFLUOROSULFANYL)PHENOL3-Hydroxyphenylsulphur pentafluoride3-(pentafluoro-lambda6-sulfanyl)phenolMFCD037885153-(pentafluoro-lambda~6~-sulfanyl)phenol3-Hydroxyphenylsulfur pentafluoride

Show more names

3-Pentafluorosulfur phenol3-HydroxyphenylsulphurpentafluoridePENTAFLUORO-(3-HYDROXYPHENYL)-SULFUR3-hydroxy(pentafluorosulfanyl)benzene3-(pentafluoro-$l^{6}-sulfanyl)phenolSulfur, pentafluoro(3-hydroxyphenyl)-, (OC-6-21)-3-(Pentafluorothio)phenol, 3-(Pentafluorosulphanyl)phenol

3-Pentafluorosulfanylphenol3-(Pentafluorosulfur)phenolSCHEMBL1291131SCHEMBL29874496KVOACEHJTNSNBD-UHFFFAOYSA-NSBB0959213-(pentafluoro-lambda-sulfanyl)phenolAKOS005254390

Database identifiers

CAS: 672-31-1
PubChem CID: 2779201
DTXSID: DTXSID10381317
EC Number: 691-575-2
Nikkaji: J2.879.440A

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 21.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 66.5 °C · 66.5 °C
Boiling point: 81.5 °C · 81.5 °C(Press: 3.0 Torr)
pka: 8.56 · 8.56±0.10(Predicted)
form: solid
color: Light orange
CAS DataBase Reference: 672 · 672-31-1
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: T
Hazard Note: Irritant
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (66.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.