CAS 622-59-3 p-Tolyl isothiocyanate (HCID 12149)

Names & identifiers

Preferred name: p-Tolyl isothiocyanate
IUPAC: 1-isothiocyanato-4-methylbenzene
English name: 4-Methylphenyl isothiocyanate
Molecular formula: C8H7NS
Molecular weight: 149.21

Names & synonyms

4-Methylphenyl isothiocyanatep-Tolyl isothiocyanate1-Isothiocyanato-4-methylbenzene4-Tolyl isothiocyanateISOTHIOCYANIC ACID, 4-TOLYL ESTER43U6A59KGVp-Methylphenyl isothiocyanateDTXSID50211240RefChem:169394DTXCID50133731ABQKHKWXTUVKGF-UHFFFAOYSA-NInChI=1/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H

Show more names

AKOS BBS-00004440TIMTEC-BB SBB008290p-TolylIsothiocyanate>P-toluene isothiocyanatep-Tolylisothiocyanate,97%p-Tolyl isothiocyanate 97%p-Tolyl isothiocyanate,99%

622-59-34-methylphenylisothiocyanatep-tolylisothiocyanateBenzene, 1-isothiocyanato-4-methyl-4-Tolylisothiocyanate1-isothiocyanato-4-methyl-benzeneIsothiocyanic Acid p-Tolyl EsterIsothiocyanic acid, p-tolyl ester

Database identifiers

CAS: 622-59-3
PubChem CID: 12149
DTXSID: DTXSID50211240
ChEMBL: CHEMBL4648542
UNII: 43U6A59KGV
EC Number: 210-745-5
Nikkaji: J53.659H

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

LogP3.9

Physicochemical properties

Melting point: 25 · 25-26 °C (lit.)
Boiling point: 237 °C · 237 °C (lit.) 62 °C/0.3 mmHg (lit.)
Density: 1.1442 · 1.1442 (rough estimate)
refractive index: 20 · n20/D 1.6345(lit.)
Flash point: 107 °C · 107 °C
storage temp.: 30 °C · Store below +30°C.
form: powder to lump
color: White to Light yellow
Water Solubility: MAY DECOMPOSE
Sensitive: Moisture Sensitive
BRN: 386032 · 386032
InChI: InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC=C(C)C=C1
CAS DataBase Reference: 622 · 622-59-3(CAS DataBase Reference)
FDA UNII: 43 U6A59KGV · 43U6A59KGV
NIST Chemistry Reference: 1 · Benzene, 1-isothiocyanato-4-methyl-(622-59-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 315 · H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,T
Risk Statements: 36 · 36/37/38-42-42/43-23/24/25
Safety Statements: 22 · 22-26-36-45-36/37/39
RIDADR: 2811 · UN 2811 6.1/PG 2
WGK Germany: 3 · 3
RTECS: 9500000 · NX9500000
F: 10 · 10-21
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 Resp · Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Limited Quantities: 5 kg · 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 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (12.8%)

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
rtecs: NX9500000
ridadr: UN 2811 6.1/PG 2
hs_code: 29309090
risk_code: 36/37/38-42-42/43-23/24/25
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,T
safety_code: 22-26-36-45-36/37/39
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H317-H319-H334-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Usesp-Tolyl isothiocyanate has been used in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It is used as capping agent to cap the N-terminal ends of polypeptide. It is also used as pharmaceutical intermediate.

Usesp-Tolyl isothiocyanate has been used:in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dioneas capping agent to cap the N-terminal ends of polypeptides

General Descriptionp-Tolyl isothiocyanate reacts with 6-hydroxy-2,4,5-triaminopyrimidine or with 4,5,6-triaminopyrimidine in DMF and triethylamine to yield 2,4-diamino-5-(p-tolylthioureido)aminopyrimidin-6-one and 4,6-diamino-5-(tolylthioureido)aminopyrimidine, respectively.