3-Bromo-4-hydroxy-5-methoxybenzonitrile

HCID 7021625

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Grundinformationen

CAS: 52805-45-5
Standard-SMILES: COc1cc(C#N)cc(Br)c1O
InChIKey: FHXLXRNDUJYBEQ-UHFFFAOYSA-N
Summenformel: C8H6BrNO2
Durchschnittliche Molmasse: 228,04 g/mol
Monoisotopische Masse: 226,95819

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-hydroxy-5-methoxybenzonitrile
IUPAC: 3-bromo-4-hydroxy-5-methoxybenzonitrile
Englischer Name: 3-BROMO-4-HYDROXY-5-METHOXYBENZONITRILE
Summenformel: C8H6BrNO2
Molmasse: 228.04

Namen und Synonyme

3-bromo-4-hydroxy-5-methoxybenzonitrile52805-45-5DTXSID40427393RefChem:277457DTXCID10378227623-528-93-Bromo-4-Hydroxy-5-Methoxy-BenzonitrileMFCD011230273-bromo-4-hydroxy-5-methoxybenzenecarbonitrileSCHEMBL8440705FHXLXRNDUJYBEQ-UHFFFAOYSA-NALBB-008944

Weitere Namen anzeigen

Benzonitrile, 3-broMo-4-hydroxy-5-Methoxy-

BBL037390SBB019879STK348814AKOS000271024ST083046SY049524VS-14121DB-071587

Datenbank-Bezeichner

CAS: 52805-45-5
PubChem CID: 7021625
DTXSID: DTXSID40427393
EC Number: 623-528-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 53,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-146 °C
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: 1S/C8H6BrNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
InChIKey: FHXLXRNDUJYBEQ-UHFFFAOYSA-N
SMILES: COc1cc(cc(Br)c1O)C#N
CAS Datenbank: 52805 · 52805-45-5

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (38.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (98.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (98.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 73 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (98.6%)；Acute Tox. 4 (98.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (98.6%)；STOT SE 3 (98.6%)