Allylpentafluorobenzene

HCID 74435

Notes Reactions

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Basic information

CAS: 1736-60-3
Standard SMILES: C=CCc1c(F)c(F)c(F)c(F)c1F
InChIKey: YBDBTBVNQQBHGJ-UHFFFAOYSA-N
Molecular formula: C9H5F5
Average molar mass: 208.13 g/mol
Monoisotopic mass: 208.03114097

Names & identifiers

Preferred name: Allylpentafluorobenzene
IUPAC: 1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene
English name: Allylpentafluorobenzene
Molecular formula: C9H5F5
Molecular weight: 208.13

Names & synonyms

Allylpentafluorobenzene1736-60-3DTXSID50169636EINECS 217-083-6NSC 88279RefChem:554923DTXCID9092127217-083-63-(pentafluorophenyl)-1-propeneBenzene, allylpentafluoro-1-Allyl-2,3,4,5,6-pentafluorobenzene2,3,4,5,6-Pentafluoro(allylbenzene)

Show more names

PENTAFLUOROALLYLBENZENEAllylpentafluorobenzene97%Allylpentafluorobenzene 97%Allylpentafluorobenzene >3-(Pentafluorophenyl)propene3-(Pentafluorophenyl)prop-1-ene

1,2,3,4,5-pentafluoro-6-prop-2-enylbenzeneBENZENE, PENTAFLUORO-2-PROPENYL-MFCD000003011,2,3,4,5-pentafluoro-6-(prop-2-en-1-yl)benzeneBenzene, 1,2,3,4,5-pentafluoro-6-(2-propen-1-yl)-Allylpentafluorobenzene, 97%1-Allyl-2,3,4,5,6-pentafluorobenzene #NSC88279

Database identifiers

CAS: 1736-60-3
PubChem CID: 74435
DTXSID: DTXSID50169636
EC Number: 217-083-6
Nikkaji: J101.782I

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: -64 °C · -64°C
Boiling point: 148 · 148-149 °C (lit.)
Density: 1.358 g/mL · 1.358 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.427(lit.)
Flash point: 109 °F · 109 °F
storage temp.: Flammables area
form: Liquid
Specific Gravity: 1.358 · 1.358
color: Clear colorless
BRN: 1971209 · 1971209
InChI: InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2
InChIKey: YBDBTBVNQQBHGJ-UHFFFAOYSA-N
SMILES: C1(F)=C(CC=C)C(F)=C(F)C(F)=C1F
CAS DataBase Reference: 1736 · 1736-60-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29039990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi,F
hazard_note: Flammable
safety_code: 16-26-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system

Chemistry & industry

Upstream & downstream products

Downstream products

2-(perfluorophenyl)acetaldehyde

Suppliers100 total

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

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

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

常州新氟化学有限公司0519-85528066; 13275212658 · [email protected]

Related reactions

2 records

New reaction record

HRID 139780As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1462144As reactantuspto-grants-1984_07

Compound notes

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