CAS 1765-40-8 Pentafluorobenzyl bromide (HCID 74484)

Names & identifiers

Preferred name: Pentafluorobenzyl bromide
IUPAC: 1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene
English name: α-Bromo-2,3,4,5,6-pentafluorotoluene
Molecular formula: C7H2BrF5
Molecular weight: 260.99

Names & synonyms

1765-40-8Pentafluorobenzyl bromide(Bromomethyl)pentafluorobenzeneBENZENE, (BROMOMETHYL)PENTAFLUORO-PFBBRV5VL554GFPNSC-96888DTXSID50170146RefChem:859805DTXCID8092637217-182-42,3,4,5,6-Pentafluorobenzyl bromide

Show more names

Pentafluorobenzylbromide99%PentafluorobenzylBromide>Pentafluorobenzylbromide,98+%Pentafluorobenzyl bromide 99%PENTAFLUOROBROMOMETHYL BENZENE

1-(Bromomethyl)-2,3,4,5,6-pentafluorobenzenealpha-Bromo-2,3,4,5,6-pentafluorotoluene1-BromomethylpentafluorobenzeneBENZENE, 1-(BROMOMETHYL)-2,3,4,5,6-PENTAFLUORO-2,3,4,5,6-pentafluorobenzylbromidepentafluorobenzylbromideMFCD00000299Toluene, alpha-bromo-2,3,4,5,6-pentafluoro-

Database identifiers

CAS: 1765-40-8
PubChem CID: 74484
DTXSID: DTXSID50170146
ChEBI: CHEBI:192780
UNII: V5VL554GFP
EC Number: 217-182-4
Nikkaji: J104.951H

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

Physical DescriptionColorless liquid; mp = 18-20 deg C; [Alfa Aesar MSDS]

Kovats Retention Index991

Physicochemical properties

Melting point: 19 · 19-20 °C(lit.)
Boiling point: 174 · 174-175 °C(lit.)
Density: 1.728 g/mL · 1.728 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.471(lit.)
Flash point: 181 °F · 181 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform (Soluble), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Liquid
Specific Gravity: 1.728 · 1.728
color: Clear colorless to yellow
Water Solubility: Hydrolyzes in water.
Sensitive: Lachrymatory
BRN: 647808 · 647808
InChI: 1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
InChIKey: XDEPVFFKOVDUNO-UHFFFAOYSA-N
SMILES: Fc1c(F)c(F)c(CBr)c(F)c1F
CAS DataBase Reference: 1765 · 1765-40-8(CAS DataBase Reference)
FDA UNII: 5 VL554GFP · V5VL554GFP
NIST Chemistry Reference: Benzene, (bromomethyl)pentafluoro-(1765-40-8)
UNSPSC Code: 41116105 · 41116105
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: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi
Risk Statements: 34 · 34-36/37/38-36/37-22
Safety Statements: 26 · 26-36/37/39-45-23-27
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
F: 19 · 19
Hazard Note: Irritant/Lachrymatory
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29039990 · 29039990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (96.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H319 (12.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 55 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: Benzene, (bromomethyl)pentafluoro-

2,3,4,5,6-Pentafluorobenzylbromide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryHydrolyzed by water; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Hexafluorobenzene.

Hazard Classes and CategoriesSkin Corr. 1B (96.4%)；Eye Irrit. 2 (12.7%)；STOT SE 3 (12.7%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.；Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Regulatory information

Regulatory Information · 2 items

Chemical: Benzene, (bromomethyl)pentafluoro-

2,3,4,5,6-Pentafluorobenzylbromide: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F: 19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29039990
risk_code: 34-36/37/38-36/37-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xi
hazard_note: Irritant/Lachrymatory
safety_code: 26-36/37/39-45-23-27
hazard_class: 8
Storage Class: 10 - Combustible liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H315-H319-H335
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 4 items

UsesPentafluorobenzyl bromide (PFB-Br) is an alkylating reagent which can be used to modify hydroxyl groups, carboxyl groups, sulfhydryl groups, and amines.PFB-Br can also be used to measure nitrite and peroxynitrite.It is a versatile reagent.

Uses2,3,4,5,6-Pentafluorobenzyl bromide is used as a reagent for derivatization of alcohols, carboxylic acids, sulfonamides for GC and polyfunctional thiols. It is used for the preparation of pentafluorobenzyl esters of organic acids for determination by capillary and GC. It is also used to derivatize N-7-substituted guanine adducts of DNA for determination by GC-electron capture-MS.

UsesLearn more in the Product Information

General DescriptionPentafluorobenzyl bromide (PFB-Br) is a derivatization reagent. Excess reagent may be removed by reaction with an aminophenol. It is an alkylation reagent suitable for electron capture detector (ECD) detection. It is also a lachrymator.

Upstream & downstream products

Upstream raw materials

Downstream products

2,3,4,5,6-Pentafluorophenylacetonitrile Pentafluorobenzyl chloride 2-(Fluorosulfonyl)difluoroacetyl fluoride

Suppliers100 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]

艾吉析科技（上海）有限公司17717235263 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Pentafluorobenzyl bromide is a member of the class benzyl bromides that is benzyl bromide in which the hydrogens at positions 2, 3, 4, 5 and 6 of the phenyl ring are replaced by fluoro groups. It is a versatile derivatization agent in chromatography and mass spectrometry. It is a member of benzyl bromides and a member of fluorobenzenes.