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Benzoic acid,4-isocyanato-, methyl ester structure
Benzoic acid,4-isocyanato-, methyl ester structure

Benzoic acid,4-isocyanato-, methyl ester

Iupac Name:4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;dihydrochloride
CAS No.:129830-38-2
Molecular Weight:320.25792
1. Names and Identifiers
1.1 Name
Benzoic acid,4-isocyanato-, methyl ester
1.2 Synonyms

4-isocyanatobenzoic acid methyl ester 4-Methoxycarbonyphenyl isocyanate Benzoic acid, 4-isocyanato-, Methyl ester METHYL 4-ISOCYANATOBEN Methyl 4-isocyanatobenzoate METHYL 4-ISOCYANATOBENZOATE 98 Methyl 4-isocyanatobenzoate 98% methyl 4-isocyanatobenzoate(SALTDATA: FREE)

1.3 CAS No.
129830-38-2
1.4 CID
9901617
1.5 EINECS(EC#)
283-473-8
1.6 Molecular Formula
C9H8CLNO4 (isomer)
1.7 Inchi
InChI=1S/C14H21N3O.2ClH/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13;;/h6-12H,2-5,15H2,1H3,(H,16,17,18);2*1H/t10-,11?,12?;;/m1../s1
1.8 InChkey
IDDDVXIUIXWAGJ-DDSAHXNVSA-N
1.9 Canonical Smiles
CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N.Cl.Cl
1.10 Isomers Smiles
C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N.Cl.Cl
2. Properties
2.1 Density
1.047
2.2 Melting Point
258℃
3. Safety and Handling
3.1 Risk Statements
20/21/22
3.2 Safety Statements
36
3.3 Safety
Hazard Codes XnRisk Statements 20/21/22-36/37/38Safety Statements 22-26-36WGK Germany 3
3.4 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

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