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HCID 3372379Erstellt: 27. Oktober 2026

1-Chloro-4-(isocyanatomethyl)benzene

1-chloro-4-(isocyanatoMethyl)benzene · 4-Chlorobenzyl isocyanate 97 · 4-Chlorobenzyl isocyanate 97% · -chloro-4-(isocyanatomethyl)benzene · Benzene, 1-chloro-4-(isocyanatomethyl)-

https://huagongshe.com/de/chemical/3372379

Molekülstruktur von 1-Chloro-4-(isocyanatomethyl)benzene

Identifikatoren & physikalische Daten

CAS No.	30280-44-5
Summenformel	C8H6ClNO
Durchschnittliche Molmasse	167,59 g/mol
Monoisotopische Masse	167,0137915 g/mol
SMILES	O=C=NCc1ccc(Cl)cc1
InChIKey	OAXSVEFCBLZGCA-UHFFFAOYSA-N
PubChem CID	3372379
EC No.	626-062-4
DTXSID	DTXSID10391895

Chemische & physikalische Eigenschaften

XLogP	3,3
Polarare Oberfläche (TPSA)	29,4
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	2
Schwere Atome	11
Formalladung	0
Komplexität	157
Siedepunkt	233-234 °C(lit.)
Dichte	1.265 g/mL at 25 °C(lit.)
Brechungsindex	n20/D 1.5460(lit.)
Flammpunkt	>230 °F
Lagerbedingungen	2-8°C
InChI	1S/C8H6ClNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey	OAXSVEFCBLZGCA-UHFFFAOYSA-N
SMILES	Clc1ccc(CN=C=O)cc1

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 2206PSN2C 6.1 / PGIII
R-Sätze (R)	20/21/22-36/37/38-42
Gefahrensymbole	Xn
Sicherheitshinweise (S)	23-26-36
Gefahrenklasse	6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Lagerklasse	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

CAS No.

30280-44-5

Summenformel

C8H6ClNO

Durchschnittliche Molmasse

167,59 g/mol

Monoisotopische Masse

167,0137915 g/mol

SMILES

O=C=NCc1ccc(Cl)cc1

InChIKey

OAXSVEFCBLZGCA-UHFFFAOYSA-N

PubChem CID

3372379

EC No.

626-062-4

DTXSID

DTXSID10391895

Chemische & physikalische Eigenschaften

XLogP

3,3

Polarare Oberfläche (TPSA)

29,4

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

157

Siedepunkt

233-234 °C(lit.)

Dichte

1.265 g/mL at 25 °C(lit.)

Brechungsindex

n20/D 1.5460(lit.)

Flammpunkt

>230 °F

Lagerbedingungen

2-8°C

InChI

1S/C8H6ClNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2

InChIKey

OAXSVEFCBLZGCA-UHFFFAOYSA-N

SMILES

Clc1ccc(CN=C=O)cc1

Sicherheit & Vorschriften

GHS-Einstufung

DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Acute Tox. 4 (100%)

Wassergefährdungsklasse (WGK)

UN-Transportnummer

UN 2206PSN2C 6.1 / PGIII

R-Sätze (R)

20/21/22-36/37/38-42

Gefahrensymbole

Sicherheitshinweise (S)

23-26-36

Gefahrenklasse

6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Lagerklasse

6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects