3-Bromo-4-methylbenzaldehyde

HCID 816765CAS 36276-24-1

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Grundinformationen

Standard-SMILES: Cc1ccc(C=O)cc1Br
InChIKey: WTXXUAHMTVAQHW-UHFFFAOYSA-N
Summenformel: C8H7BrO
Durchschnittliche Molmasse: 199,04 g/mol
Monoisotopische Masse: 197,96802694

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-methylbenzaldehyde
IUPAC: 3-bromo-4-methylbenzaldehyde
Englischer Name: 3-Bromo-4-methylbenzaldehyde
Summenformel: C8H7BrO
Molmasse: 199.04

Namen und Synonyme

3-bromo-4-methylbenzaldehyde36276-24-1DTXSID80355702RefChem:277482DTXCID50306761694-591-8MFCD04971197Benzaldehyde, 3-bromo-4-methyl-3-Bromo-4-methyl benzaldehyde4-methyl-3-bromobenzaldehyde3-Bromo-4-methyl-benzaldehydeSCHEMBL154851

Weitere Namen anzeigen

3-Bromo-p-tolualdehyde3-bromo-4-methyl Benzalehyde3-Bromo-4-methylbenzaldehyde 97%JR-13806, 3-Bromo-4-methylbenzaldehyde, 97%3-bromo-4-methylbenzaldehyde(SALTDATA: FREE)

CK2091GEO-02926AKOS000295673CS-W019169DS-2614AC-25284B5073EN300-123431

Datenbank-Bezeichner

CAS: 36276-24-1
PubChem CID: 816765
DTXSID: DTXSID80355702
EC Number: 694-591-8
Nikkaji: J3.408.428I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 124

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-52℃
Siedepunkt: 79 · 79-86 °C(Press: 0.5 Torr)
Dichte: 1.49 · 1.490±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: InChI=1S/C8H7BrO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
InChIKey: WTXXUAHMTVAQHW-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(C)C(Br)=C1
CAS Datenbank: 36276 · 36276-24-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 2913000090
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3