1,3-Bis(isocyanatomethyl)benzene (HCID 19262)

Names & identifiers

Preferred name: 1,3-Bis(isocyanatomethyl)benzene
IUPAC: 1,3-bis(isocyanatomethyl)benzene
English name: 1,3-Bis(isocyanatomethyl)benzene
Molecular formula: C10H8N2O2
Molecular weight: 188.18

Names & synonyms

1,3-Bis(isocyanatomethyl)benzene3634-83-1m-Xylylene diisocyanatem-Xylene diisocyanateTakenateM-XdiTakenate 500Benzene, 1,3-bis(isocyanatomethyl)-m-Xylidene diisocyanatem-Xylylendiisokyanatm-Phenylenedimethylene isocyanateDTXSID5038919

Show more names

XDItakenate500m-xylidenediisocyanate3-XYLYLENEDIISO-CYANATE1,3-xylylenediisocyanate

m-Xylylendiisokyanat [Czech]1,3-Bis-(isokyanatomethyl)benzenISOCYANIC ACID, m-PHENYLENEDIMETHYLENE ESTEREINECS 222-852-4UNII-D85XJ1813JBRN 07818251,3-Bis-(isokyanatomethyl)benzen [Czech]D85XJ1813J

Database identifiers

CAS: 26471-62-5、3634-83-1
PubChem CID: 19262
DTXSID: DTXSID5038919
UNII: D85XJ1813J
EC Number: 222-852-4
Nikkaji: J54.460D

Properties

Computed structural properties

XLogP: 3.4
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

Physical DescriptionLiquid; Other Solid

Physicochemical properties

Melting point: -7 °C · -7°C
Boiling point: 88 · 88-90 °C/0.02 mmHg (lit.)
Density: 1.202 g/mL · 1.202 g/mL at 20 °C (lit.)
vapor pressure: 0.021 Pa · 0.021Pa at 20℃
refractive index: 20 · n20/D 1.451
Flash point: 42 °C · 42°C
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: clear liquid
color: Colorless to Light yellow
BRN: 781825 · 781825
Stability: Hygroscopic, Moisture sensitive
InChI: 1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
InChIKey: RTTZISZSHSCFRH-UHFFFAOYSA-N
SMILES: O=C=NCc1cccc(CN=C=O)c1
LogP: 3.215 · 3.215 (est)
CAS DataBase Reference: 3634 · 3634-83-1(CAS DataBase Reference)
REACH Annex XVII Substances List: 1 · 1,3-bis(isocyanatomethyl)benzene (3634-83-1)
FDA UNII: 85 XJ1813J · D85XJ1813J
EPA Substance Registry System: 1 · 1,3-Bis(isocyanatomethyl)benzene (3634-83-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H315-H317-H318-H330-H334-H370-H372-H412
Precautionary statements: 210 · P210-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
target organs: Respiratory Tract
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 10 · 10-34-42
Safety Statements: 16 · 16-23-26-36/37/39-45
RIDADR: 2920 · UN 2920 8/PG 2
WGK Germany: 2 · 2
RTECS: 147000 · NR0147000
F: 8 · 8-10-19-21
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29291090 · 29291090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 InhalationAquatic · Acute Tox. 2 InhalationAquatic Chronic 3Eye Dam. 1Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1ASTOT RE 1 InhalationSTOT SE 1 Inhalation
Toxicity: 50 · mouse,LD50,oral,840mg/kg (840mg/kg),Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 39, Pg. 202, 1980.
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H226 (35%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 214 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H315: Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Regulatory Information · 6 items

Chemical: Benzene, 1,3-diisocyanatomethyl-

Hazard Traits - Respiratory Toxicity

Regulation (EC) No 1935/2004 (amended)

Benzene, 1,3-diisocyanatomethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3-diisocyanatomethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

SP - indicates a substance that is identified in a proposed Significant New Use Rule.

Other Safety InformationIMAP assessments - Benzene, 1,3-diisocyanatomethyl-: Environment tier I assessment

Hazard Classes and Categories · 2 items

Flam. Liq. 3 (35%)

Acute toxicity (Inhalation: Dusts and mists) - Category 2

Safety data

F: 8-10-19-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
rtecs: NR0147000
ridadr: UN 2920 8/PG 2
hs_code: 29291090
Toxicity: mouse,LD50,oral,840mg/kg (840mg/kg),Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 39, Pg. 202, 1980.
risk_code: 10-34-42
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06,GHS08
hazard_code: C
safety_code: 16-23-26-36/37/39-45
hazard_class: 6.1
Storage Class: 3 - Flammable liquids
packing_group: II
target organs: Respiratory Tract
Hazard statements: H226-H315-H317-H318-H330-H334-H370-H372-H412
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 InhalationAquatic Chronic 3Eye Dam. 1Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1ASTOT RE 1 InhalationSTOT SE 1 Inhalation
Precautionary statements: P210-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338