Isothiocyanic acid, o-chlorobenzyl ester

HCID 29351

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Grundinformationen

CAS: 18967-44-7
Standard-SMILES: S=C=NCc1ccccc1Cl
InChIKey: RMVDNJDSLXQPAV-UHFFFAOYSA-N
Summenformel: C8H6ClNS
Durchschnittliche Molmasse: 183,66 g/mol
Monoisotopische Masse: 182,9909481

Namen und Bezeichner

Bevorzugter Name: Isothiocyanic acid, o-chlorobenzyl ester
IUPAC: 1-chloro-2-(isothiocyanatomethyl)benzene
Englischer Name: 2-Chlorobenzyl isothiocyanate
Summenformel: C8H6ClNS
Molmasse: 183.66

Namen und Synonyme

2-Chlorobenzyl isothiocyanate18967-44-71-Chloro-2-(isothiocyanatomethyl)benzeneBenzene, 1-chloro-2-(isothiocyanatomethyl)-ISOTHIOCYANIC ACID, o-CHLOROBENZYL ESTER8JLA99K9EBNSC 221237BRN 2936688NSC-221237DTXSID30172380RefChem:792371DTXCID4094871

Weitere Namen anzeigen

o-Chlorobenzyl isothiocyanate2-Chlorobenzyl thiocyate, 98%2-Chlorobenzyl isothiocyate, 98%FLC 2-Chlorobenzyl Isothiocyanateisothiocyanicacid,o-chlorobenzylester

Benzene, 1-chloro-2-(isothiocyanatomethyl)-(9CI)MFCD00041110NSC221237WLN: SCN1R BGUNII-8JLA99K9EB2-ChlorobenzylisothiocyanateSCHEMBL1457250(2-chlorophenyl)methanisothiocyanate

Datenbank-Bezeichner

CAS: 18967-44-7
PubChem CID: 29351
DTXSID: DTXSID30172380
UNII: 8JLA99K9EB
EC Number: 670-490-4
Nikkaji: J41.136A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Siedepunkt: 138 °C · 138 °C
Dichte: 1 · 1,26 g/cm3
Brechungsindex: 1.614 · 1.6140
Flammpunkt: 137 · 137-138°C/6mm
Wasserlöslichkeit: It hydrolyzes in water.
BRN: 2936688 · 2936688
CAS Datenbank: 18967 · 18967-44-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (80%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, 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, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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.