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Bitolylenediisocyanate

Bitolylenediisocyanate

Name: Bitolylenediisocyanate
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Molecular Formula:

C16H12N2O2

Molecular Weight:

264.28

CAS Number:

91-97-4

Catalog Number:

91-97-4

Product Information

Molecular Formula:

C16H12N2O2

Molecular Weight:

264.28

Description

Bitolylenediisocyanate is a fundamental compound extensively utilized in the domain of biomedicine and emerges as an indispensable cornerstone for the synthesis of polyurethane substances. These substances, widely utilized in medical contrivances like catheters and implants, owe their mechanical and biocompatible attributes to the remarkable reactivity displayed by Bitolylenediisocyanate.

Synonyms

3,3'-Dimethylbiphenyl-4,4'-diyl Diisocyanate||||o-Tolidine Diisocyanate||||TODI

IUPAC Name

1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene

Canonical SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)C)N=C=O

InChI

InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3

InChI Key

ICLCCFKUSALICQ-UHFFFAOYSA-N

Melting Point

72 °C

Purity

>98.0%(GC)

Appearance

White to Almost white pellet

Storage

0-10°C

Safety Information

Hazards

H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H334:
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H341:
Suspected of causing genetic defects.

Precautionary Statement

P201:
Obtain special instructions before use.
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P308+P313:
If exposed or concerned:
Get medical advice/attention.

Computed Properties

XLogP3

5.9

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

264.089877630 g/mol

Monoisotopic Mass

264.089877630 g/mol

Topological Polar Surface Area

58.9Å²

Heavy Atom Count

Formal Charge

Complexity

384

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

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