Pentafluorobenzaldehyde (HCID 69558)

Overview

structure in first source

Names & identifiers

Preferred name: Pentafluorobenzaldehyde
IUPAC: 2,3,4,5,6-pentafluorobenzaldehyde
English name: Pentafluorobenzaldehyde
Molecular formula: C7HF5O
Molecular weight: 196.07

Names & synonyms

Pentafluorobenzaldehyde2,3,4,5,6-Pentafluorobenzaldehyde653-37-2PerfluorobenzaldehydeBenzaldehyde, 2,3,4,5,6-pentafluoro-S9YIE3JZ4KNSC-96967DTXSID4022101RefChem:859800DTXCID802101211-502-6Benzaldehyde, pentafluoro-

Show more names

PENTAFLUORBENZALDEHYDEPentafluorobenzaldehyde>Pentafluorobenzaldehyde 98%Pentafluorobenzaldehyde ,97%Pentafluorobenzaldehyde, 98+%Pentafluorobenzaldehyde,Min.97%

C7HF5OMFCD00003303EINECS 211-502-6QJXCFMJTJYCLFG-UHFFFAOYSA-2,4,5,6-PentafluorobenzaldehydeNSC96967STK400424EN300-20105

Database identifiers

CAS: 653-37-2
PubChem CID: 69558
DTXSID: DTXSID4022101
UNII: S9YIE3JZ4K
EC Number: 211-502-6
Nikkaji: J205.942H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 24 · 24-28 °C(lit.)
Boiling point: 164 · 164-166 °C(lit.)
Density: 1.588 g/mL · 1.588 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.45(lit.)
Flash point: 172 °F · 172 °F
storage temp.: 2 · Inert atmosphere,2-8°C
form: Liquid After Melting
Specific Gravity: 1.588 · 1.588
color: Clear yellow
Water Solubility: Sparingly Soluble in water (0.027 g/L at 25°C).
Sensitive: Air Sensitive
BRN: 1876550 · 1876550
InChI: InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H
InChIKey: QJXCFMJTJYCLFG-UHFFFAOYSA-N
SMILES: C(=O)C1=C(F)C(F)=C(F)C(F)=C1F
CAS DataBase Reference: 653 · 653-37-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 YIE3JZ4K · S9YIE3JZ4K
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H332-H335
Precautionary statements: 261 · P261-P264-P271-P302+P352-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,F,Xi
Risk Statements: 20 · 20/22-36/37/38-20
Safety Statements: 26 · 26-37/39
RIDADR: 2810 · UN 2810 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 7542000 · CU7542000
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29130000 · 29130000
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 InhalationEye · Acute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
rtecs: CU7542000
ridadr: UN 2810 6.1/PG 3
hs_code: 29130000
risk_code: 20/22-36/37/38-20
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,F,Xi
hazard_note: Irritant
safety_code: 26-37/39
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H332-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P302+P352-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesPentafluorobenzaldehyde was used as derivatization reagent in a study to develop a sensitive method for the determination of primary amines in sewage sludge by headspace solid-phase micro extraction and gas chromatography-tandem mass spectrometry. It was used in the synthesis of novel, high molecular weight fluorinated aromatic polymers.

General Description2,3,4,5,6-Pentafluorobenzaldehyde reacts with 5-(aryl)dipyrromethanes to form a variety of meso-aryl [26]hexaphyrins.

Preparation methods · 1 item

PreparationPentafluorobenzaldehyde is prepared by the reaction ofpentafluorophenylmagnesium bromide, iodide or chloride, or of pentafluorophenyllithium with ethyl-ortho-formiate or 3,4-dihydro-6-methyl-3-(para-tolyl)-quinazoline methiodide. Higher yields of pentafluorobenza1dehyde have been obtained by the reaction with N-methy1formanilide. Pentafluorobenzaldehyde may be prepared also by the reaction of pentafluorobenzonitrile with anhydrous SnClz in ethereal solution of HCl with subsequent hydrolsis of the intermediate (62% yield).