Bitolylene diisocyanate

HCID 7072CAS 91-97-4
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChIKey
ICLCCFKUSALICQ-UHFFFAOYSA-N
Molecular formula
C16H12N2O2
Average molar mass
264.28 g/mol
Monoisotopic mass
264.08987762

Names & identifiers

Preferred name
Bitolylene diisocyanate
IUPAC
1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
English name
3,3'-Dimethyl-4,4'-biphenylene diisocyanate
Molecular formula
C16H12N2O2
Molecular weight
264.28

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
58.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
20

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound
Food Contact Substances · 2 items

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

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

Physicochemical properties

Melting point
70 · 70-72°C
Boiling point
195 · 195-197°C (667 Pa)
Density
1.197 · 1.197 (80°C)
vapor pressure
0.003 Pa · 0.003Pa at 25℃
refractive index
1.58 · 1.5800 (estimate)
Flash point
218 °C · 218°C

Safety & regulation

GHS classification

GHS Classification · 6 items

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)

Hazard information

Regulatory Information · 4 items

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 item

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)].

Safety & protection

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)]:

Safety data

tsca
TSCA listed
rtecs
DV3960000
hs_code
29291090
Signal word
Danger
Symbol(GHS)
GHS07,GHS08
Hazard statements
H302+H312+H332-H315-H319-H334-H341

Chemistry & industry

Uses & manufacturing

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

Applications

Uses4,4''-Diisocyanato-3,3''-dimethylbiphenyl is used in preparation method of high-thixotropy single-component modified silane polymer sealant comprising thixotropic agent.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

Related reactions

5 records
New reaction record

Linked notes

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