4-Bromophenyl isothiocyanate

HCID 16133CAS 1985-12-2

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Grundinformationen

Standard-SMILES: S=C=Nc1ccc(Br)cc1
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
Summenformel: C7H4BrNS
Durchschnittliche Molmasse: 214,08 g/mol
Monoisotopische Masse: 212,92478223

Namen und Bezeichner

Bevorzugter Name: 4-Bromophenyl isothiocyanate
IUPAC: 1-bromo-4-isothiocyanatobenzene
Englischer Name: 4-BROMOPHENYL ISOTHIOCYANATE
Summenformel: C7H4BrNS
Molmasse: 214.08

Namen und Synonyme

4-Bromophenyl isothiocyanate1985-12-2Benzene, 1-bromo-4-isothiocyanato-4-BromophenylisothiocyanateTrichofytocidRIT5DF1B5G4-bromophenyl-isothiocyanateDTXSID30173594RefChem:520541DTXCID80960851-Bromo-4-isothiocyanatobenzenep-Bromophenyl isothiocyanate

Weitere Namen anzeigen

Phenylisothiocyanate, 4-bromo4-BromophenylIsothiocyanate>4-Bromophenyl isothiocyate, 98%4-Bromophenyl isothiocyanate,98%4-Bromophenyl isothiocyanate-97%

Bromobenzene-4-isothiocyanateISOTHIOCYANIC ACID, p-BROMOPHENYL ESTERMFCD000048081-bromo-4-isothiocyanato-benzeneNSC-72012Isothiocyanic Acid 4-Bromophenyl EsterNSC 72012TRICHOPHYTOCID

Datenbank-Bezeichner

CAS: 1985-12-2
PubChem CID: 16133
DTXSID: DTXSID30173594
UNII: RIT5DF1B5G
EC Number: 628-470-8
Nikkaji: J41.140J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 146

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDensity

Physikochemische Eigenschaften

Schmelzpunkt: 56 · 56-58 °C (lit.)
Siedepunkt: 144 · 144-145 °C (5 mmHg)
Dichte: 1.7158 · 1.7158 (rough estimate)
Brechungsindex: 1.607 · 1.6070 (estimate)
Flammpunkt: 110 °C · >110°C
storage temp.: Refrigerator (+4°C)
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
Wasserlöslichkeit: 11.56 mg/L · 11.56mg/L(25 ºC)
BRN: 878549 · 878549
InChI: 1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)N=C=S
CAS Datenbank: 1985 · 1985-12-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

F: 10-21
wgk: 3
ridadr: 2811
hs_code: 29309090
RTECS-Nr.: NX8400000
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi,C
hazard_note: Harmful/Irritant
safety_code: 22-26-36/37-45
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.