1,3-Bis(isocyanatomethyl)cyclohexane (HCID 53172)

Names & identifiers

Preferred name: 1,3-Bis(isocyanatomethyl)cyclohexane
IUPAC: 1,3-bis(isocyanatomethyl)cyclohexane
English name: 1,3-Bis(isocyanatomethyl)cyclohexane
Molecular formula: C10H14N2O2
Molecular weight: 194.23

Names & synonyms

1,3-Bis(isocyanatomethyl)cyclohexane38661-72-21,3-Bis(methylisocyanate)cyclohexaneDTXSID6044933Cyclohexane, 1,3-bis(isocyanatomethyl)-EYM450423GDTXCID4024933J173.798HRefChem:4140371,3-bis(NCOMe)cyclohexane609-567-4UNII-EYM450423G

Show more names

1,3-bis(isocyanatomethyl)-cyclohexanCYCLOHEXANE,1,3-BIS(ISOCYANATOMETHYL)-? 1,3-bis(isocyanate-methyl)cyclohexane,1,3-Bis(isocyanatoMethyl)cyclohexane H6XDI/ 1,3-Bis(isocyanatomethyl)cyclohexane1,3-Cyclohexanediylbis(methylene)diisocyanate(1,3-Cyclohexanediylbismethylene)bisisocyanate1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANEPRE-POLYMER[(1,3-Cyclohexanediyl)bismethylene]bisisocyanate

13-bis(isocyanatomethyl)cyclohexaneMFCD0012994775138-76-0Takenate 6001,3-Bis(methylisocyanate)cyclohexane [Diisocyanates][3-(isocyanatomethyl)cyclohexyl]methanisocyanateISOCYANIC ACID, CYCLOHEXANE-1,3-DIYLDIMETHYLENEDI-SCHEMBL43488

Database identifiers

CAS: 38661-72-2、75138-76-0
PubChem CID: 53172
DTXSID: DTXSID6044933
ChEMBL: CHEMBL3184736
EC Number: 609-567-4
Nikkaji: J173.798H

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 239

Experimental & physicochemical properties

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

Physicochemical properties

Boiling point: 294.4 · 294.4±13.0 °C(Predicted)
Density: 1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
vapor pressure: 0.4 mm · 0.4 mm Hg ( 98 °C)
refractive index: 20 · n20/D 1.485(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 0 · 0-10°C
form: clear liquid
color: Colorless to Almost colorless
InChI: 1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
InChIKey: XSCLFFBWRKTMTE-UHFFFAOYSA-N
SMILES: O=C=NCC1CCCC(CN=C=O)C1
LogP: 3.92 at · 3.92 at 25℃ and pH7
Indirect Additives used in Food Contact Substances: 1 · 1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE
FDA 21 CFR: 177.168 · 177.1680
FDA UNII: 450423 G · EYM450423G
EPA Substance Registry System: 1 · 1,3-Bis(methylisocyanate)cyclohexane (38661-72-2)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H314-H317-H330-H334-H413
Precautionary statements: 273 · P273-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 23 · 23-26-36/37/39-45
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29291090 · 29291090
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 InhalationAcute · Acute Tox. 2 InhalationAcute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1A
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Cyclohexane, 1,3-bis(isocyanatomethyl)-

Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27064

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 1,3-BIS(METHYLISOCYANATE)CYCLOHEXANE, 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

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08
hazard_code: Xn
safety_code: 23-26-36/37/39-45
hazard_class: 6.1(b)
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
Hazard statements: H302-H314-H317-H330-H334-H413
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1A
Precautionary statements: P273-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclohexane, 1,3-bis(isocyanatomethyl)-: ACTIVE

Applications · 1 item

Uses1,3-Bis(isocyanatomethyl)cyclohexane (Mixture of Cis and Trans) is a reactant used in the synthesis of ionic polyurethanes as a family of poly(ionic) liquids which efficiently can capture CO2 in an effort to curb emissions.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.