2-Methoxyphenyl Isothiocyanate

HCID 520599CAS 3288-04-8

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Grundinformationen

Standard-SMILES: COc1ccccc1N=C=S
InChIKey: QKAOOWJWWKWWOZ-UHFFFAOYSA-N
Summenformel: C8H7NOS
Durchschnittliche Molmasse: 165,21 g/mol
Monoisotopische Masse: 165,02483502

Namen und Bezeichner

Bevorzugter Name: 2-Methoxyphenyl Isothiocyanate
IUPAC: 1-isothiocyanato-2-methoxybenzene
Englischer Name: 2-Methoxyphenyl isothiocyanate
Summenformel: C8H7NOS
Molmasse: 165.21

Namen und Synonyme

2-Methoxyphenyl isothiocyanate3288-04-8Benzene, 1-isothiocyanato-2-methoxy-o-Methoxyphenyl isothiocyanateDTXSID10334404RefChem:87939DTXCID80285494628-241-2QKAOOWJWWKWWOZ-UHFFFAOYSA-N1-Isothiocyanato-2-methoxybenzene2-METHOXYPHENylisoTHIOCYANATEMFCD00011675

Weitere Namen anzeigen

guaiacyl isothiocyanateo-Anisyl isothiocyanate2-Methoxy-1-isothiocyanatobenzene2-Methoxyphenyl isothiocyate, 99%2-Methoxyphenyl isothiocyanate 98%2-Methoxyphenyl isothiocyanate,99%

SCHEMBL331765orthomethoxyphenyl isothiocyanate1-isothiocyanato-2-methoxy-benzene2-isothiocyanato-1-methoxy-benzeneIsothiocyanic Acid 2-Methoxyphenyl EsterBP-10889I05122-methoxybenzenisothiocyanate

Datenbank-Bezeichner

CAS: 3288-04-8
PubChem CID: 520599
DTXSID: DTXSID10334404
EC Number: 628-241-2
Nikkaji: J265.503I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 53,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Siedepunkt: 264 · 264-266 °C
Dichte: 1.19 · 1.19
Brechungsindex: 1.6433 · 1.6433-1.6453
Flammpunkt: 110 °C · >110°C
Aggregatzustand: Liquid
Wichte: 1.196 · 1.196
Farbe: Clear light yellow
Wasserlöslichkeit: Reacts with water.
BRN: 638293 · 638293
InChI: 1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
InChIKey: QKAOOWJWWKWWOZ-UHFFFAOYSA-N
SMILES: COc1ccccc1N=C=S
LogP: 4 · 4.000 (est)
CAS Datenbank: 3288 · 3288-04-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (11.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (86.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 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.