2,3,5,6-Tetrafluorophenol (HCID 69858)

Names & identifiers

Preferred name: 2,3,5,6-Tetrafluorophenol
IUPAC: 2,3,5,6-tetrafluorophenol
English name: 2,3,5,6-Tetrafluorophenol
Molecular formula: C6H2F4O
Molecular weight: 166.07

Names & synonyms

2,3,5,6-Tetrafluorophenol769-39-1TNA118I5TGNSC-88309DTXSID60227695RefChem:81373DTXCID10150186212-209-6Phenol, 2,3,5,6-tetrafluoro-MFCD00002157C6H2F4O2,3,5,6-Tetrafluorophenol, 97%

Show more names

Tfp-OHTetrafluorophenol2,3,5,6-Tetrafluorop2,3,5,6-Tetrafluorphenol4H-Tetrafluorophenol 98%2,3,5,6-tetraflourophenol2,3,5,6-Tetrafluorophenol98%4-Hydroxy-1H-perfluorobenzene

NSC 88309NCIOpen2_001485STK510039AKOS000121601BP-23849PS-10195SY033481Z56347222

Database identifiers

CAS: 769-39-1
PubChem CID: 69858
DTXSID: DTXSID60227695
UNII: TNA118I5TG
EC Number: 212-209-6
Nikkaji: J97C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 129

Experimental & physicochemical properties

Ionization Efficiency · 6 items

Negative

0.97

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physicochemical properties

Melting point: 37 · 37-39 °C (lit.)
Boiling point: 140 °C · 140 °C (lit.)
Density: 1.4445 · 1.4445 (estimate)
Flash point: 175 °F · 175 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 5.46 · 5.46±0.20(Predicted)
form: Crystalline Low Melting Solid
color: White
Water Solubility: Partly miscible with water.
BRN: 1911548 · 1911548
Stability: Stable. Incompatible with acid chlorides, acid anhydrides, oxidizing agents.
InChI: InChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
InChIKey: PBYIIRLNRCVTMQ-UHFFFAOYSA-N
SMILES: C1(O)=C(F)C(F)=CC(F)=C1F
CAS DataBase Reference: 769 · 769-39-1(CAS DataBase Reference)
FDA UNII: 118 I5TG · TNA118I5TG
NIST Chemistry Reference: 2 · 2,3,5,6-Tetrafluorophenol(769-39-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3261 · UN3261
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29081990 · 29081990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN3261
hs_code: 29081990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2,3,5,6-Tetrafluorophenol is a reagent in the preparation of polyfluorophenyl ester-terminated homobifunctional cross-linkers to be used in protein conjugation.

Upstream & downstream products

Upstream raw materials

Benzenemethanol, 2,3,5,6-tetrafluoro-4-hydroxy-Potassium pentafluorophenolate 2-(2,3,4,5,6-PENTAFLUOROANILINO)-1-ETHANOL Pentafluorophenol PERFLUOROCYCLOHEXANE 2,3,5,6-Tetrafluoro-4-hydroxy-benzoic acid 4-NITROPHENYL ACETATE 2,3,4,5,6-Pentafluoroaniline Pentafluorobenzoic acid 4-Nitrophenol Pentafluorobenzene Hypophosphorous acid

Downstream products

4-BROMOTETRAFLUOROPHENOL 2,3,5,6-TETRAFLUORONITROBENZENE trans-Cinnamic acid Pentanoic acid, 4-oxo-3-[[(2S)-1-oxo-2-[[(phenylMethoxy)carbonyl]aMino]propyl]aMino]-5-(2,3,5,6-tetrafluorophenoxy)-, 1,1-diMethylethyl ester, (3S)-

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Related reactions

36 records

New reaction record

HRID 37028As reactantuspto-grants-1995_05

HRID 310084As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 432628As reactantuspto-grants-2003_12

HRID 634935As reactantuspto-grants-2001_02

HRID 634939As reactantuspto-grants-2001_02

HRID 634940As reactantuspto-grants-2001_02

HRID 655823As reactantuspto-grants-2011_12

HRID 951204As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Linked notes

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Basic information