4-Propylbenzaldehyde

HCID 120047CAS 28785-06-0

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Grundinformationen

Standard-SMILES: CCCc1ccc(C=O)cc1
InChIKey: MAUCRURSQMOFGV-UHFFFAOYSA-N
Summenformel: C10H12O
Durchschnittliche Molmasse: 148,2 g/mol
Monoisotopische Masse: 148,088815

Namen und Bezeichner

Bevorzugter Name: 4-Propylbenzaldehyde
IUPAC: 4-propylbenzaldehyde
Englischer Name: 4-n-Propylbenzaldehyde
Summenformel: C10H12O
Molmasse: 148.2

Namen und Synonyme

4-Propylbenzaldehyde28785-06-0Benzaldehyde, 4-propyl-p-Propylbenzaldehyde4-PropylbenzaldehydBenzaldehyde, p-propyl-BRN 2206736EINECS 249-221-6AFA5SA2NA54-(N-PROPYL)BENZALDEHYDE(4-PROPYLPHENYL)METHANONEDTXSID6067412

Weitere Namen anzeigen

p-propyl-benzaldehyd4-Propylbenzaldehyde,98%1-Formyl-4-propylbenzene2-(propylamino)propanenitrile

2-07-00-00246 (Beilstein Handbook Reference)RefChem:526580DTXCID9037870249-221-64-n-PropylbenzaldehydeMFCD000418704-PropYl-Benzaldehyde4-Propyl-benzaldehyd

Datenbank-Bezeichner

CAS: 28785-06-0
PubChem CID: 120047
DTXSID: DTXSID6067412
UNII: AFA5SA2NA5
EC Number: 249-221-6
Nikkaji: J54.847B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 112

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSchoenflies notation

Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt: 19 °C · 19 °C
Siedepunkt: 240 ℃ · 240℃
Dichte: 1.005 g/mL · 1.0050 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.532(lit.)
Flammpunkt: 219 °F · 219 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Acetone (Slightly), DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
Geruch (Odor): Faint aromatic odor
InChI: 1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3
InChIKey: MAUCRURSQMOFGV-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(CCC)cc1
LogP: 2.918 · 2.918 (est)
CAS Datenbank: 28785 · 28785-06-0(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzaldehyde, 4-propyl- (28785-06-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Regulation (EC) No 1935/2004 (amended)

Benzaldehyde, 4-propyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-propyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2912290090
RTECS-Nr.: CU7800000
risk_code: 22
Toxizität: rat,LD50,oral,1600mg/kg (1600mg/kg),Journal of Pharmaceutical Sciences. Vol. 63, Pg. 1068, 1974.
hazard_code: Xn
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 8,500,000 - <25,000,000 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

All Other Basic Organic Chemical Manufacturing

Benzaldehyde, 4-propyl-: ACTIVE

Anwendungen

Verwenden4-n-Propylbenzaldehyde (cas# 28785-06-0) is a useful reagent for Lewis acid promoted, synthesis of fluoroquinolone clubbed 1,3,4-thiadiazole motifs.