3-(4-tert-Butylphenoxy)benzaldehyde

HCID 94653

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Basic information

CAS: 69770-23-6
Standard SMILES: CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1
InChIKey: YZIHNHLGGMSWAD-UHFFFAOYSA-N
Molecular formula: C17H18O2
Average molar mass: 254.32 g/mol
Monoisotopic mass: 254.13067982

Names & identifiers

Preferred name: 3-(4-tert-Butylphenoxy)benzaldehyde
IUPAC: 3-(4-tert-butylphenoxy)benzaldehyde
English name: 3-(4-TERT-BUTYLPHENOXY)BENZALDEHYDE
Molecular formula: C17H18O2
Molecular weight: 254.32

Names & synonyms

3-(4-tert-Butylphenoxy)benzaldehyde3-(4-(tert-Butyl)phenoxy)benzaldehydeIW9QVO2DJUUNII-IW9QVO2DJUEINECS 274-109-93-[4-(tert-butyl)phenoxy]benzaldehydeJ318.037IDTXSID5022300m-(p-tert-Butyphenoxy)benzaldehydeBenzaldehyde, 3-[4-(1,1-dimethylethyl)phenoxy]-3-[4-(1,1-Dimethylethyl)phenoxy]benzaldehyde3-((4-TERT-BUTYLPHENYL)OXY)BENZALDEHYDE

Show more names

3-(4-Tert-butylphenoxy)benzandehyde3-(4-tert-Butylphenoxy)benzaldehyde,99%3-(4-tert-Butylphenoxy)benzaldehyde 98%

3-(4-(1,1-DIMETHYLETHYL)PHENOXY)BENZALDEHYDEBENZALDEHYDE, 3-(4-(1,1-DIMETHYLETHYL)PHENOXY)-RefChem:92490DTXCID802300YZIHNHLGGMSWAD-UHFFFAOYSA-N69770-23-6MFCD000033593-{[4-(1,1-dimethylethyl)phenyl]oxy}benzaldehyde

Database identifiers

CAS: 69770-23-6
PubChem CID: 94653
DTXSID: DTXSID5022300
UNII: IW9QVO2DJU
EC Number: 274-109-9
Nikkaji: J318.037I

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 284

Physicochemical properties

Boiling point: 152 °C/0.4 · 152 °C/0.4 mmHg (lit.)
Density: 0.984 g/mL · 0.984 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.57(lit.)
Flash point: 230 °F · >230 °F
form: solid
InChI: 1S/C17H18O2/c1-17(2,3)14-7-9-15(10-8-14)19-16-6-4-5-13(11-16)12-18/h4-12H,1-3H3
InChIKey: YZIHNHLGGMSWAD-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1
FDA UNII: 9 QVO2DJU · IW9QVO2DJU
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 400 · H400
Precautionary statements: 273 · P273
PPE: Eyeshields, Gloves
RIDADR: 3082 · UN 3082 9 / PGIII
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 1 · Aquatic Acute 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAquatic Acute 1 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
ridadr: UN 3082 9 / PGIII
Signal word: Warning
Symbol(GHS): GHS09
Storage Class: 10 - Combustible liquids
Hazard statements: H400
Hazard Classifications: Aquatic Acute 1
Precautionary statements: P273

Chemistry & industry

Applications · 1 item

Uses3-(4-tert-Butylphenoxy)benzaldehyde was used in high-throughput parallel synthesis of library compounds for early drug discovery. It was also used in purification platform developed by ArQule that is based on reverse phase high performance liquid chromatography separation and mass directed fractionation.