4-Fluoro-2-(trifluoromethyl)benzaldehyde (HCID 522940)

Names & identifiers

Preferred name: 4-Fluoro-2-(trifluoromethyl)benzaldehyde
IUPAC: 4-fluoro-2-(trifluoromethyl)benzaldehyde
English name: 4-Fluoro-2-(trifluoromethyl)benzaldehyde
Molecular formula: C8H4F4O
Molecular weight: 192.11

Names & synonyms

4-Fluoro-2-(trifluoromethyl)benzaldehyde90176-80-0DTXSID10335118RefChem:98947DTXCID60286207625-421-2NONOHEMDNFTKCZ-UHFFFAOYSA-N4-fluoro-2-trifluoromethyl benzaldehydeMFCD000613134-fluoro-2-trifluoromethylbenzaldehyde4-Fluoro-2-trifluoromethyl-benzaldehyde2-Trifluoromethyl-4-fluorobenzaldehyde

Show more names

alpha,alphauoro-2-(trifL4-Fluoro-2-(Trifluoromethyl)be5-Fluoro-2-formylbenzotrifluorideà,à,à,4-tetrafluoro-o-tolualdehyde2-Trifluoromethoxy-4-Fluorobenzaldehyde4-Fluoro-2-(trilfuoromethyl)benzaldehyde

Benzaldehyde, 4-fluoro-2-(trifluoromethyl)-SCHEMBL333114SCHEMBL6211022CL8355SBB063664AKOS005064086AC-3853CS-W015827

Database identifiers

CAS: 90176-80-0
PubChem CID: 522940
DTXSID: DTXSID10335118
EC Number: 625-421-2
Nikkaji: J267.476I

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 189

Physicochemical properties

Boiling point: 114 °C · 114 °C (lit.)
Density: 1.408 g/mL · 1.408 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.452(lit.)
Flash point: 134 °F · 134 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Light yellow to Light orange
Sensitive: Air Sensitive
BRN: 5932091 · 5932091
InChI: 1S/C8H4F4O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H
InChIKey: NONOHEMDNFTKCZ-UHFFFAOYSA-N
SMILES: Fc1ccc(C=O)c(c1)C(F)(F)F
CAS DataBase Reference: 90176 · 90176-80-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
RIDADR: 1989 · UN 1989 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29130000 · 29130000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (95.8%): 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 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 CategoriesFlam. Liq. 3 (95.8%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1989 3/PG 3
hs_code: 29130000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesStarting material for Fevipiprant. 4-Fluoro-2-(trifluoromethyl)benzaldehyde is also a reagent in the preparation of numerous inhibitors against proteins such as CRTH2, DP2 Receptor and Hepatitis B Virus (HBV) Capsid.

General Description4-Fluoro-2-(trifluoromethyl)benzaldehyde is an organic fluorinated building block. It participates in the synthesis of diphenylthioethers. It also participates in the preparation of 1-cyano derivative of nilutamide.