2,5-Dimethylphenyl isocyanate

HCID 98605CAS 40397-98-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1ccc(C)c(N=C=O)c1
InChIKey: SOXVXJQIQVOCAY-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Überblick

2,5-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has a role as a hapten.

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethylphenyl isocyanate
IUPAC: 2-isocyanato-1,4-dimethylbenzene
Englischer Name: 2,5-Dimethylphenyl isocyanate
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

2,5-Dimethylphenyl isocyanate2-isocyanato-1,4-dimethylbenzene2,5-dimethylphenylisocyanateBenzene, 2-isocyanato-1,4-dimethyl-2,5-dimethyl phenylisocyanate4UPG772T8KCHEBI:60097NSC-152098DTXSID10682271-ISOCYANATO-2,5-DIMETHYLBENZENERefChem:82968DTXCID6039760

Weitere Namen anzeigen

2-isocyanato-1,4-dimethyl-benzen2,5-DIMETHYLPHENYL ISOCYANATE 98%2,5-Dimethylphenyl isocyanate,98%2,5-DiMethylphenyl isocyanate, 98% 1GR

627-607-940397-98-6MFCD000138542,5-dimethylbenzenisocyanateNSC152098NSC 152098UNII-4UPG772T8KSCHEMBL31597

Datenbank-Bezeichner

CAS: 40397-98-6
PubChem CID: 98605
DTXSID: DTXSID1068227
ChEBI: CHEBI:60097
UNII: 4UPG772T8K
EC Number: 627-607-9
Nikkaji: J410.659H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Siedepunkt: 210 °C · 210 °C(lit.)
Dichte: 1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.532(lit.)
Flammpunkt: 195 °F · 195 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: liquid
Wichte: 1.043 · 1.043
Farbe: Clear, colourless
BRN: 1100841 · 1100841
InChI: 1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
InChIKey: SOXVXJQIQVOCAY-UHFFFAOYSA-N
SMILES: Cc1ccc(C)c(c1)N=C=O
CAS Datenbank: 40397 · 40397-98-6(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzene, 2-isocyanato-1,4-dimethyl- (40397-98-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3