3,3'-Dimethylbiphenyl-4,4'-diyldiisocyanat

Bitolylene diisocyanate

HCID 7072CAS 91-97-4

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Grundinformationen

Standard-SMILES: Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChIKey: ICLCCFKUSALICQ-UHFFFAOYSA-N
Summenformel: C16H12N2O2
Durchschnittliche Molmasse: 264,28 g/mol
Monoisotopische Masse: 264,08987762

Namen und Bezeichner

Bevorzugter Name: Bitolylene diisocyanate
IUPAC: 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
Lokaler Name: 3,3'-Dimethylbiphenyl-4,4'-diyldiisocyanat
Englischer Name: 3,3'-Dimethyl-4,4'-biphenylene diisocyanate
Summenformel: C16H12N2O2
Molmasse: 264.28

Namen und Synonyme

91-97-44,4'-Diisocyanato-3,3'-dimethylbiphenylBitolylene diisocyanate3,3'-Dimethyl-4,4'-biphenylene diisocyanateNacconate 2003,3'-Dimethyl-4,4'-diphenylene diisocyanate3,3'-Bitolylene-4,4'-diisocyanate1,1'-BIPHENYL, 4,4'-DIISOCYANATO-3,3'-DIMETHYL-3,3'-Dimethylbiphenyl 4,4'-diisocyanate4,4'-Diisocyanato-3,3'-bitolylNSC 9599CCRIS 8907

Weitere Namen anzeigen

TODInacconate2003,3'-DIMETHYL-4-diyl diisocyanate3,3'-Dimethyl-4,4'-btolidinediisocyanatebitoluenediisocyanatebitolylenediisocyanateo-Tolidine diisocyanate-dimethylbiphenyl-4,4'

3,3'-Dimethyl-4,4'-biphenylene isocyanateEINECS 202-112-7UNII-9L950NB0HN3,3'-Dimethyl-4,4'-biphenylylene diisocyanateBRN 27437109L950NB0HNIsocyanic acid, 3,3'-dimethyl-4,4'-biphenylene esterNSC-9599

Datenbank-Bezeichner

CAS: 91-97-4
PubChem CID: 7072
DTXSID: DTXSID7041463
UNII: 9L950NB0HN
EC Number: 202-112-7
Nikkaji: J41.830G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,9
Polarare Oberfläche (TPSA): 58,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 384

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Food Contact Substances · 2 Einträge

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-72°C
Siedepunkt: 195 · 195-197°C (667 Pa)
Dichte: 1.197 · 1.197 (80°C)
Dampfdruck: 0.003 Pa · 0.003Pa at 25℃
Brechungsindex: 1.58 · 1.5800 (estimate)
Flammpunkt: 218 °C · 218°C
storage temp.: 0 · 0-10°C
Löslichkeit: soluble in Toluene
Aggregatzustand: pellet
Farbe: White to Almost white
Wasserlöslichkeit: 594.08 μg/L · 594.08μg/L at 25℃
LogP: 6.052 at · 6.052 at 25℃
CAS Datenbank: 91 · 91-97-4(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3,3'-Dimethyl-4,4'-diphenylene diisocyanate (91-97-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P318, P321, P333+P317, P342+P316, P362+P364, P403, P405, and P501 (click each P-code to see the statement)

Danger

H317 (98.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P271, P272, P273, P280, P284, P302+P352, P304+P340, P317, P321, P333+P317, P342+P316, P362+P364, P391, P403, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 1,1'-Biphenyl, 4,4'-diisocyanato-3,3'-dimethyl-

Hazard Traits - Respiratory Toxicity

Status: Active Update: 11-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10067

Restricted substance: 3,3'-dimethylbiphenyl-4,4'-diyl diisocyanate

DOT LabelPoison

Fire HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Health HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Reactive GroupIsocyanates and Isothiocyanates

Reactivity Profile · 1 Eintrag

Isocyanates and thioisocyanates, such as 3,3'-DIMETHYL-4,4'-DIPHENYLENE DIISOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].

Sicherheit und Schutzausrüstung

Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

First AidExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Isolation and EvacuationExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Personal Protective Equipment (PPE)Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29291090
RTECS-Nr.: DV3960000

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,1'-Biphenyl, 4,4'-diisocyanato-3,3'-dimethyl-: ACTIVE

Anwendungen

Verwenden4,4''-Diisocyanato-3,3''-dimethylbiphenyl is used in preparation method of high-thixotropy single-component modified silane polymer sealant comprising thixotropic agent.