CAS 5527-95-7 4-Chloro-3-Fluorobenzaldehyde (HCID 2724985)

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Basic information

CAS: 5527-95-7
Standard SMILES: O=Cc1ccc(Cl)c(F)c1
InChIKey: AZMDWRPTDCIFRD-UHFFFAOYSA-N
Molecular formula: C7H4ClFO
Average molar mass: 158.56 g/mol
Monoisotopic mass: 157.99347065

Names & identifiers

Preferred name: 4-Chloro-3-Fluorobenzaldehyde
IUPAC: 4-chloro-3-fluorobenzaldehyde
English name: 4-Chloro-3-fluorobenzaldehyde
Molecular formula: C7H4ClFO
Molecular weight: 158.56

Names & synonyms

4-Chloro-3-Fluorobenzaldehyde5527-95-7AZMDWRPTDCIFRD-UHFFFAOYSA-DTXSID50369316RefChem:98424DTXCID60320352627-398-4AZMDWRPTDCIFRD-UHFFFAOYSA-NInChI=1/C7H4ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H3-fluoro-4-chlorobenzaldehydeMFCD00143288SCHEMBL190947

Show more names

NORF-001TIMTEC-BB SBB003986Fluoro-4-chlorobenzaldehyde3-Bromo-8-fluoroacetophenone4-Chloro-3-fluorobenzaldehyde98%4-Chloro-3-fluorobenzaldehyde >4-Chloro-3-fluorobenzaldehyde 98%

4-chloro-3-fluoro benzaldehydeCL83434-Chloro-3-Fluorobenzaldehyde, 97%SB40544F0001-1449Z838969200Benzaldehyde, 4-chloro-3-fluoro-4-chloro-3-fluoro-benzaldehyde

Database identifiers

CAS: 5527-95-7
PubChem CID: 2724985
DTXSID: DTXSID50369316
EC Number: 627-398-4
Nikkaji: J1.424.732G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 46 · 46-49 °C (lit.)
Boiling point: 201.5 °C · 201.5°C (rough estimate)
Density: 1.331 · 1.3310 (estimate)
Flash point: 206 °F · 206 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Solid
color: White to yellow
Water Solubility: Insoluble
Sensitive: Air Sensitive
InChI: InChI=1S/C7H4ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
InChIKey: AZMDWRPTDCIFRD-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(Cl)C(F)=C1
CAS DataBase Reference: 5527 · 5527-95-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

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, 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 48 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29124990
risk_code: 36/37/38-22-23/24/25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn,T
safety_code: 26-36-36/37/39-45
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
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

Uses4-Chloro-3-fluorobenzaldehyde is an organic intermediate that can be prepared from 4-chloro-3-fluoroiodobenzene in one step. It has been reported in the literature that it can be used to prepare piperidine derivatives.