3-Brombenzaldehyd

3-Bromobenzaldehyde

HCID 76583CAS 3132-99-8

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Grundinformationen

Standard-SMILES: O=Cc1cccc(Br)c1
InChIKey: SUISZCALMBHJQX-UHFFFAOYSA-N
Summenformel: C7H5BrO
Durchschnittliche Molmasse: 185,02 g/mol
Monoisotopische Masse: 183,95237688

Namen und Bezeichner

Bevorzugter Name: 3-Bromobenzaldehyde
IUPAC: 3-bromobenzaldehyde
Lokaler Name: 3-Brombenzaldehyd
Englischer Name: 3-Bromobenzaldehyde
Summenformel: C7H5BrO
Molmasse: 185.02

Namen und Synonyme

3-Bromobenzaldehyde3132-99-8m-BromobenzaldehydeBenzaldehyde, 3-bromo-Benzaldehyde, m-bromo-DTXSID4027521W0ARD2ZJ82DTXCID707521RefChem:499296221-526-9MFCD000033453-Bromo-benzaldehyde

Weitere Namen anzeigen

META BROMO BENZALDEHYDEm-bromo-benzaldehydAKOS B0040423-BromobenzaLAKOS BBS-000031443-romobenzaldehyde3-Brombenzaldehyde3-BroMobenzeldehyde

NSC 668283-formylbromobenzene3-bromo benzaldehydeNSC-66828NSC66828SB40508CAS-3132-99-8EINECS 221-526-9

Datenbank-Bezeichner

CAS: 3132-99-8
PubChem CID: 76583
DTXSID: DTXSID4027521
ChEMBL: CHEMBL1568619
UNII: W0ARD2ZJ82
EC Number: 221-526-9
Nikkaji: J30.726B

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: 9
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzaldehydes

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionClear dark brown liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 18 · 18-21 °C(lit.)
Siedepunkt: 233 · 233-236 °C(lit.)
Dichte: 1.587 g/mL · 1.587 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.593(lit.)
Flammpunkt: 96 °C · 96 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Liquid After Melting
Wichte: 1.587 · 1.587
Farbe: very faintly to deep brownish-yellow
Wasserlöslichkeit: DECOMPOSES
BRN: 1634534 · 1634534
InChI: 1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H
InChIKey: SUISZCALMBHJQX-UHFFFAOYSA-N
SMILES: Brc1cccc(C=O)c1
CAS Datenbank: 3132 · 3132-99-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzaldehyde, 3-bromo-(3132-99-8)
EPA chemische Informationen: 3 · Benzaldehyde, 3-bromo- (3132-99-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

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

Aggregated GHS information provided per 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzaldehyde, 3-bromo-

Status: Active Update: 11-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33084

3-Bromobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

F: 10
wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29130000
RTECS-Nr.: CU4820000
risk_code: 22-36/37/38
Toxizität: rabbit,LD50,skin,> 5gm/kg (5000mg/kg),SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE",National Technical Information Service. Vol. OTS0534390,
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 3-bromo-: ACTIVE

Anwendungen

VerwendenA substituted benzaldehyde used in the synthesis of more complex pharmaceutical compounds. It is also employed as an active pharmaceutical ingredient.