1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene (HCID 604152)

Names & identifiers

Preferred name: 1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
IUPAC: 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
English name: 3-ISOPROPENYL-ALPHA,ALPHA-DIMETHYLBENZYL ISOCYANATE
Molecular formula: C13H15NO
Molecular weight: 201.26

Names & synonyms

2094-99-73-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzeneBenzene, 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)-RY29G3V80MIsocyanic acid meta-isopropenyl-alpha,alpha-dimethylbenzyl esterRefChem:944863-TMI402-440-23-Isopropenylcumyl Isocyanate1-(2-Isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene1-(1-Isocyanato-1-methylethyl)-3-isopropenylbenzene

Show more names

m-tetramethylxyleneisocyanate3-Isopropenyl-7-isocyanatocumeneISOCYANIC ACID 3-ISOPROPENYLCUMYL ESTER3-isopropenyl-N-isopropylidene-benzamide3-Isopropenyl-alpha,alpha-dimethylbenzyl3-isopropenyl-α,α-dimethylbenzyl isocyanatem-Isopropenyl-α,α-dimethylbenzyl isocyanatea, a-Dimethyl 3-isopropenylbenzyl isocyanate

3-isopropenyl-alpha,alpha-dimethylbenzylisocyanatem-TMIMFCD00080490DTXSID90448711-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene1-(1-isocyanato-1-methyl-ethyl)-3-isopropenyl-benzene3-Isopropenyl-.alpha.,.alpha.-dimethylbenzyl isocyanate1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)-benzene

Database identifiers

CAS: 2094-99-7
PubChem CID: 604152
DTXSID: DTXSID9044871
ChEMBL: CHEMBL3184458
UNII: RY29G3V80M
EC Number: 402-440-2、606-676-9
Nikkaji: J157.799I

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 287

Physicochemical properties

Boiling point: 268 · 268-271 °C(lit.)
Density: 1.018 g/mL · 1.018 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.53(lit.)
Flash point: 230 °F · >230 °F
form: clear liquid
color: Colorless to Almost colorless
InChI: 1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3
InChIKey: ZVEMLYIXBCTVOF-UHFFFAOYSA-N
SMILES: CC(=C)c1cccc(c1)C(C)(C)N=C=O
CAS DataBase Reference: 2094 · 2094-99-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1-2
FDA UNII: 29 G3V80M · RY29G3V80M
EPA Substance Registry System: m-Isopropenyl cumyl isocyanate (2094-99-7)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05,GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 314 · H314-H317-H330-H334-H373-H410
Precautionary statements: 273 · P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310
target organs: Lungs
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: T+,N
Risk Statements: 26 · 26-34-42/43-48/20-50/53
Safety Statements: 7 · 7-15-28-36/37/39-38-45-60-61
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 2 · 2
RTECS: 3685000 · DA3685000
Autoignition Temperature: 838 °F · 838 °F
TSCA: TSCA listed
HS Code: 2929.1 · 2929.10.8090
HazardClass: 6.1 · 6.1(a)
PackingGroup: II
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 InhalationAquatic · Acute Tox. 2 InhalationAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1STOT RE 2 Inhalation
REACH Registrations: Active
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
rtecs: DA3685000
ridadr: UN 2206 6.1/PG 3
hs_code: 2929.10.8090
risk_code: 26-34-42/43-48/20-50/53
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08,GHS09
hazard_code: T+,N
safety_code: 7-15-28-36/37/39-38-45-60-61
hazard_class: 6.1(a)
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
target organs: Lungs
Hazard statements: H314-H317-H330-H334-H373-H410
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 InhalationAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1STOT RE 2 Inhalation
Autoignition Temperature: 838 °F
Precautionary statements: P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310

Chemistry & industry

Applications

Usesm-TMI can be used as a tetrafunctional isocyanate which can further be used in the development of polymer electrolyte. It can be used as a coupling agent in the preparation of jute reinforced polypropylene.

General Description3-Isopropenyl-α,α-dimethylbenzyl isocyanate (m-TMI) is a telechelic derivative that shows an α-unsaturation and has an isocyanate end group. It is majorly used in polymeric synthesis.

Upstream & downstream products

Upstream raw materials

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

湖北云镁科技有限公司027-59206672 18995657604 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

40 records

New reaction record

HRID 64222As reactantuspto-grants-2016_09

HRID 195602As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 214390As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 271629As reactantuspto-grants-2008_11

HRID 275642As reactantuspto-grants-2002_03

HRID 363257As reactantuspto-grants-1999_02

HRID 374556As reactantuspto-grants-1996_01

HRID 374557As reactantuspto-grants-1996_01

Linked notes

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Basic information