CAS 614-68-6 2-Tolyl isocyanate (HCID 69194)

Overview

2-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of toluenes and a member of isocyanates.

Names & identifiers

Preferred name: 2-Tolyl isocyanate
IUPAC: 1-isocyanato-2-methylbenzene
English name: 2-Methylphenyl isocyanate
Molecular formula: C8H7NO
Molecular weight: 133.15

Names & synonyms

o-Tolyl isocyanate2-Methylphenyl isocyanate1-Isocyanato-2-methylbenzene2-Tolyl isocyanateBenzene, 1-isocyanato-2-methyl-2-methylphenylisocyanate2-toluene isocyanateEINECS 210-389-0AI3-28255DTXSID7052286CHEBI:60099VAYMIYBJLRRIFR-UHFFFAOYSA-

Show more names

o-tmio-Tolyl isocyo-Tolyl isocyanao-Tolylcarbonimideo-tolueneisocyanateo-Toluene isocyanateisocyanatedeo-toluene

RefChem:89486DTXCID7030858210-389-0InChI=1/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3Isocyanic acid, o-tolyl ester (7CI,8CI)VAYMIYBJLRRIFR-UHFFFAOYSA-N614-68-6o-tolylisocyanate

Database identifiers

CAS: 614-68-6
PubChem CID: 69194
DTXSID: DTXSID7052286
ChEBI: CHEBI:60099
EC Number: 210-389-0
Nikkaji: J45.638A

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 149

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 185 °C · 185 °C (lit.)
Density: 1.074 g/mL · 1.074 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.535(lit.)
Flash point: 198 °F · 198 °F
form: Liquid
color: Clear colorless to light yellow
Water Solubility: Hydrolyzes in water.
Sensitive: Moisture Sensitive
BRN: 507985 · 507985
InChI: 1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKey: VAYMIYBJLRRIFR-UHFFFAOYSA-N
SMILES: Cc1ccccc1N=C=O
CAS DataBase Reference: 614 · 614-68-6(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Benzene, 1-isocyanato-2-methyl-(614-68-6)
EPA Substance Registry System: o-Tolyl isocyanate (614-68-6)
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,Xi
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 23 · 23-26-45-36/37/39
RIDADR: 2206 · UN 2206 6.1/PG 2
WGK Germany: 3 · 3
RTECS: 3678333 · DA3678333
F: 19 · 19-21
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29299010 · 29299010
Storage Class: 10 · 10 - Combustible liquids
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 · 4 items

Danger

H302 (77.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, 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, 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 109 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (77.1%)

Safety data

F: 19-21
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: DA3678333
ridadr: UN 2206 6.1/PG 2
hs_code: 29299010
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 23-26-45-36/37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: II
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, 1-isocyanato-2-methyl-: INACTIVE

Applications

Useso-Tolyl Isocyanate is a reagent used in the synthesis of beta-lactams with a 4-alkylidene side chain attached which displays antibacterial activity.