Methyl 4-isocyanatobenzoate supplier

Name
METHYL 4-ISOCYANATOBENZOATE 98
EINECS
CAS No. 23138-53-6
Article Data8
CAS DataBase
Density 1.15 g/cm³
Solubility
Melting Point 50-52 °C(lit.)
Formula C₉H₇NO₃
Boiling Point 264.9 °C at 760 mmHg
Molecular Weight 177.159
Flash Point 123.2 °C
Transport Information UN 3335
Appearance
Safety 22-26-36
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms Benzoicacid, p-isocyanato-, methyl ester (8CI);(4-Methoxycarbonyl)phenyl isocyanate;(p-Methoxycarbonyl)phenyl isocyanate;4-Carbomethoxyphenyl isocyanate;4-Isocyanatobenzoic acid methyl ester;Methyl 4-isocyanatobenzoate;Methylp-isocyanatobenzoate;NSC 132096;p-Isocyanatobenzoic acid methyl ester;
PSA 55.73000
LogP 1.44050

Methyl 4-isocyanatobenzoate Specification

The Methyl 4-isocyanatobenzoate, with the CAS registry number 23138-53-6, is also called benzoic acid, 4-isocyanato-, methyl ester. It belongs to the following product categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks. What's more, it should be stored in sealed containers which is full of inert gases, and should keep the storage place dry and cool at the same time. And the molecular formula of the chemical is C₉H₇NO₃.

The characteristics of Methyl 4-isocyanatobenzoate are as followings: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 55.73 Å²; (7)Index of Refraction: 1.528; (8)Molar Refractivity: 47.43 cm³; (9)Molar Volume: 153.8 cm³; (10)Polarizability: 18.8×10^-24cm³; (11)Surface Tension: 41.2 dyne/cm; (12)Density: 1.15 g/cm³; (13)Flash Point: 123.2 °C; (14)Enthalpy of Vaporization: 50.28 kJ/mol; (15)Boiling Point: 264.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00943 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, what's more, it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C=N/c1ccc(cc1)C(=O)OC
(2)InChI: InChI=1/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
(3)InChIKey: FQDDBYGPHUUTRN-UHFFFAOYAE

Product Name

METHYL 4-ISOCYANATOBENZOATE 98

Methyl 4-isocyanatobenzoate Specification

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