Basic information
- Standard SMILES
Cc1cccc(C)c1N=C=O- InChIKey
YQLRKXVEALTVCZ-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Names & identifiers
- Preferred name
- 2,6-Xylyl isocyanate
- IUPAC
- 2-isocyanato-1,3-dimethylbenzene
- English name
- 2,6-Dimethylphenyl isocyanate
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
2,6-Dimethylphenyl isocyanate28556-81-22-Isocyanato-1,3-dimethylbenzeneBenzene, 2-isocyanato-1,3-dimethyl-2,6-xylyl isocyanate2QL5MU0E0CNSC 165602NSC-165602DTXSID00673972,6-DIMETHYLPHENYLENEISOCYANATEISOCYANIC ACID, 2,6-XYLYL ESTERRefChem:445877
Show more names
Adagrasib Impurity 102,6-DimethylphenylIsocyanate>2,6-Dimethylphenylisocyanate-98%2-isocyanato-1,3-dimethyl-benzen2,6-Dimethylphenyl isocyanate,99%2,6-DIMETHYLPHENYL ISOCYANATE 99%
DTXCID8037837628-230-22,6-DimethylphenylisocyanateMFCD000020122-isocyanato-1,3-dimethyl-benzene2,6-dimethylbenzenisocyanateNSC165602Isocyanic Acid 2,6-Dimethylphenyl Ester
Database identifiers
- CAS
28556-81-2- PubChem CID
- 98787
- DTXSID
DTXSID0067397- UNII
- 2QL5MU0E0C
- EC Number
- 628-230-2
- Nikkaji
- J246.369E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 87 · 87-89 °C (12 mmHg)
- Density
- 1.057 g/mL · 1.057 g/mL at 25 °C(lit.)
- refractive index
- 1.5346 · 1.5346-1.5366
- Flash point
- 86 °C · 86 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Specific Gravity
- 1.057 · 1.057
- Sensitive
- Moisture Sensitive
- BRN
- 742593 · 742593
- InChI
- 1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
- InChIKey
- YQLRKXVEALTVCZ-UHFFFAOYSA-N
- SMILES
- Cc1cccc(C)c1N=C=O
- CAS DataBase Reference
- 28556 · 28556-81-2(CAS DataBase Reference)
- FDA UNII
- 2 QL5MU0E0C · 2QL5MU0E0C
- NIST Chemistry Reference
- 2 · 2,6-Dimethylphenyl isocyanate(28556-81-2)
- EPA Substance Registry System
- 2 · Benzene, 2-isocyanato-1,3-dimethyl- (28556-81-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H315-H317-H319-H334-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 42 · 42-36/37/38-20/21/22
- Safety Statements
- 45 · 45-36/37/39-26-23-37/39-28-27
- RIDADR
- 2206 · 2206
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2929100090 · 2929100090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (10.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2206
- hs_code
- 2929100090
- risk_code
- 42-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 45-36/37/39-26-23-37/39-28-27
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H317-H319-H334-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 2-isocyanato-1,3-dimethyl-: INACTIVE
Applications
Uses2,6-Dimethylphenyl isocyanate has been used in the preparation of:derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatographytris( 2,6-dimethylphenylimido)methylrhenium (VII)1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea
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