CAS 123-61-5 1,3-Diisocyanatobenzene (HCID 31262)

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Basic information

CAS: 123-61-5
Standard SMILES: O=C=Nc1cccc(N=C=O)c1
InChIKey: VGHSXKTVMPXHNG-UHFFFAOYSA-N
Molecular formula: C8H4N2O2
Average molar mass: 160.13 g/mol
Monoisotopic mass: 160.02727737

Names & identifiers

Preferred name: 1,3-Diisocyanatobenzene
IUPAC: 1,3-diisocyanatobenzene
English name: 1,3-Phenylene diisocyanate
Molecular formula: C8H4N2O2
Molecular weight: 160.13

Names & synonyms

1,3-Phenylene diisocyanate123-61-51,3-DiisocyanatobenzeneBenzene, 1,3-diisocyanato-m-Phenylene diisocyanateBenzene 1,3-diisocyanateNacconate 400m-Phenylene isocyanateBenzene, m-diisocyanato-Benzene-1,3-diisocyanateISOCYANIC ACID, m-PHENYLENE ESTERNSC 511721

Show more names

nacconate400m-phenyleneisocyanate1,3-diisocyanato-benzen

EINECS 204-637-7B44H9MFH1SBRN 0776957AI3-28286NSC-511721DTXSID9044792mPhenylene isocyanateBenzene, mdiisocyanato

Database identifiers

CAS: 123-61-5
PubChem CID: 31262
DTXSID: DTXSID9044792
UNII: B44H9MFH1S
EC Number: 204-637-7
Nikkaji: J49.698G

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 215

Experimental & physicochemical properties

PolymersPlastics & Rubber -> Diisocyanates

Physical DescriptionWhite solid with an irritating odor; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 49 · 49-51 °C(lit.)
Boiling point: 121 °C25 · 121 °C25 mm Hg(lit.)
Density: 1.3848 · 1.3848 (rough estimate)
refractive index: 1.49 · 1.4900 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: powder to lump
color: Crystals
Water Solubility: Soluble in hot benzene. Hydrolyzes in water.
Sensitive: Moisture Sensitive
BRN: 776957 · 776957
InChI

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (10.9%): 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, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

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)]:

Hazards Summary · 1 item

Intravenous LD50 (mouse) = 5,600 mg/kg; [RTECS] Hydrolyzed by water; A skin and strong eye irritant; May cause respiratory sensitization; Toxic by ingestion and inhalation; [Alfa Aesar MSDS] A lachrymator; [Sigma-Aldrich MSDS] See DIISOCYANATES.

Reactive GroupIsocyanates and Isothiocyanates

Reactivity Profile · 1 item

Isocyanates and thioisocyanates, such as 1,3-PHENYLENE 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)].

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,3-diisocyanato-: ACTIVE

Applications

Uses1,3-Phenylene Diisocyanate is a reagent used in the synthesis of polyurethane materials and other thermoplastics.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.