CAS 19241-16-8 2,6-Xylyl isothiocyanate (HCID 87976)

Names & identifiers

Preferred name: 2,6-Xylyl isothiocyanate
IUPAC: 2-isothiocyanato-1,3-dimethylbenzene
English name: 2,6-Dimethylphenyl isothiocyanate
Molecular formula: C9H9NS
Molecular weight: 163.24

Names & synonyms

Benzene, 2-isothiocyanato-1,3-dimethyl-2,6-Xylyl isothiocyanateTIM0LV0QKNEINECS 242-906-0NSC-172978DTXSID90172826NSC 1729781-ISOTHIOCYANATO-2,6-DIMETHYLBENZENEXYLAZINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]2,6-DIMETHYLPHENYL ISOTHIOCYANATE [USP IMPURITY]XYLAZINE HYDROCHLORIDE IMPURITY C (EP IMPURITY)2,6-DIMETHYLPHENYL ISOTHIOCYANATE (USP IMPURITY)

Show more names

Xylazine Hydrochloride Impurity C2,6-Dimethylphenyl-1-isothiocyanateIsothiocyanic acid, 2,6-xylyl esterXylazine Hydrochloride EP Impurity C2,6-Dimethylphenyl isothiocyate, 98%2,6-Dimethylphenyl isothiocyanate 98%2,6-Dimethylphenyl isothiocyanate,98%

RefChem:445878DTXCID7095317242-906-02,6-Dimethylphenyl isothiocyanate19241-16-82-Isothiocyanato-1,3-dimethylbenzene2,6-dimethylphenylisothiocyanateMFCD00038715

Database identifiers

CAS: 19241-16-8
PubChem CID: 87976
DTXSID: DTXSID90172826
UNII: TIM0LV0QKN
EC Number: 242-906-0
Nikkaji: J242.747H

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 247 °C · 247 °C (lit.)
Density: 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.627(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Specific Gravity: 1.085 · 1.085
Water Solubility: Hydrolyzes in water.
Sensitive: Moisture Sensitive
BRN: 637195 · 637195
InChI: InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N
SMILES: C1(C)=CC=CC(C)=C1N=C=S
CAS DataBase Reference: 19241 · 19241-16-8(CAS DataBase Reference)
FDA UNII: 0 LV0QKN · TIM0LV0QKN
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H317-H319-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,C,Xi
Risk Statements: 22 · 22-36/37/38-43
Safety Statements: 26 · 26-36
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin 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 · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzene, 2-isothiocyanato-1,3-dimethyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 22-36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,C,Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H302-H315-H317-H319-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 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P301+P312+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2,6-Dimethylphenyl isocyanate has been used in the preparation of derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatography, tris( 2,6-dimethylphenylimido)methylrhenium (VII), 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea.