Name: 4-METHYL-3-NITROPHENYL ISOCYANATE
SKU: 13471-69-7

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Basic Information

Molecular Structure:
CAS No.:	13471-69-7
Name:	4-METHYL-3-NITROPHENYL ISOCYANATE
Article Data:	5

Formula:	C₈H₆N₂O₃
Molecular Weight:	178.147
Synonyms:	Isocyanicacid, 3-nitro-p-tolyl ester (7CI,8CI);2-Nitro-4-isocyanatotoluene;3-Nitro-4-methylphenyl isocyanate;4-Isocyanato-2-nitrotoluene;4-Methyl-3-nitrophenyl isocyanate;NSC 158456;
Density:	1.27 g/cm³
Melting Point:	51-54 °C(lit.)
Boiling Point:	283.7 °C at 760 mmHg
Flash Point:	125.4 °C
Appearance:	yellow crystals
Hazard Symbols:	Xn,Xi
Risk Codes:	20/21/22-36/37/38
Safety:	7-26-27-37/39
PSA:	75.25000
LogP:	2.39370

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Specification

The Benzene,4-isocyanato-1-methyl-2-nitro- is an organic compound with the formula C₈H₆N₂O₃. The IUPAC name of this chemical is 4-isocyanato-1-methyl-2-nitrobenzene. With the CAS registry number 13471-69-7, it is also named as 2-Nitro-4-isocyanatotoluene. The product's categories are Isocyanates; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het; Nitrogen Compounds; Organic Building Blocks. Besides, it should be stored in a closed cool and well-ventilated place.

Physical properties about Benzene,4-isocyanato-1-methyl-2-nitro- are: (1)ACD/LogP: 2.95; (2)ACD/LogD (pH 5.5): 2.95; (3)ACD/LogD (pH 7.4): 2.95; (4)ACD/BCF (pH 5.5): 103.21; (5)ACD/BCF (pH 7.4): 103.21; (6)ACD/KOC (pH 5.5): 961.7; (7)ACD/KOC (pH 7.4): 961.7; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 75.25 Å²; (11)Index of Refraction: 1.578; (12)Molar Refractivity: 46.24 cm³; (13)Molar Volume: 139.3 cm³; (14)Polarizability: 18.33×10^-24cm³; (15)Surface Tension: 50.7 dyne/cm; (16)Density: 1.27 g/cm³; (17)Flash Point: 125.4 °C; (18)Enthalpy of Vaporization: 52.26 kJ/mol; (19)Boiling Point: 283.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00311 mmHg at 25°C.

Uses of Benzene,4-isocyanato-1-methyl-2-nitro-: it can be used to produce N-[(3-nitro-4-methylphenyl)carbamoyl]valine at temperature of 80 °C. The reaction time is 3 hours. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Please take off immediately all contaminated clothing. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(\N=C=O)ccc1C
(2)InChI: InChI=1/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3
(3)InChIKey: OIORBBLUSMONPW-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3
(5)Std. InChIKey: OIORBBLUSMONPW-UHFFFAOYSA-N