Products Categories
| CAS No.: | 622-58-2 |
|---|---|
| Name: | p-Tolyl isocyanate |
| Article Data: | 132 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7NO |
| Molecular Weight: | 133.15 |
| Synonyms: | Isocyanicacid, p-tolyl ester (7CI,8CI);1-Isocyanato-4-methylbenzene;4-Isocyanatotoluene;4-Methylphenyl isocyanate;4-Tolyl isocyanate;p-Isocyanatotoluene;p-Methylphenyl isocyanate;p-Tolyl isocyanate; |
| EINECS: | 210-743-4 |
| Density: | 0.99 g/cm3 |
| Melting Point: | 155-156 °C(Solv: acetonitrile (75-05-8); hexane (110-54-3)) |
| Boiling Point: | 190.6 °C at 760 mmHg |
| Flash Point: | 63.9 °C |
| Solubility: | 7.5g/L at 20℃ |
| Appearance: | Clear slightly brown liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38-42 |
| Safety: | 23-26-45-36/37/39 |
| PSA: | 29.43000 |
| LogP: | 1.96230 |
- 81281-59-67-Benzylideneaminotheophylline
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
What can I do for you?
Get Best Price
Specification
The 1-Isocyanato-4-methylbenzene, with its CAS registry number 622-58-2, has the systematic name of Benzene, 1-isocyanato-4-methyl-. For being a kind of clear slightly brown liquid, it is sensitive to moisture.
The physical properties of this chemical are as below: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 120.81; (6)ACD/BCF (pH 7.4): 120.81; (7)ACD/KOC (pH 5.5): 1076.42; (8)ACD/KOC (pH 7.4): 1076.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 40.58 cm3; (15)Molar Volume: 133.7 cm3; (16)Polarizability: 16.08×10-24 cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 63.9 °C; (20)Enthalpy of Vaporization: 42.68 kJ/mol; (21)Boiling Point: 190.6 °C at 760 mmHg; (22)Vapour Pressure: 0.537 mmHg at 25°C; (23)Exact Mass: 133.052764; (24)MonoIsotopic Mass: 133.052764; (25)Topological Polar Surface Area: 29.4; (26)Heavy Atom Count: 10; (27)Complexity: 141.
Use of this chemical: 1-Isocyanato-4-methylbenzene could react with benzylamine to produce N-benzyl-N'-p-tolyl-urea. This reaction could happen in the presence of the solvent of diethyl ether, and it needs the reaction time of 3 hour(s) in the condition of ambient temperature.
.jpg)
Production method of this chemical: 1-methyl-4-nitro-benzene could react with carbon monoxide to produce 1-Isocyanato-4-methylbenzene. This reaction could happen in the presence of the solvent of 1,2-dichloro-benzene, and it needs the reaction temp. of 120 ℃ and the reaction pressure of 750.06.
.jpg)
When you are dealing with this chemical, you should be very careful. For irritating to eyes, respiratory system and skin, this chemical may cause damage to health and it will be dangerous to our body if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and then do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Besides, if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
Risk Statements
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)N=C=O
(2)InChI: InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
(3)InChIKey: MGYGFNQQGAQEON-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | intraperitoneal | 25mg/kg (25mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS | National Technical Information Service. Vol. OTS0528339, |
| guinea pig | LD50 | oral | 800mg/kg (800mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS | National Technical Information Service. Vol. OTS0528349, |
| rat | LCLo | inhalation | 88ppm/6H (88ppm) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0528339, |
| rat | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0528349, |
| rat | LD50 | oral | 1600mg/kg (1600mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0528339, |