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511935

Sigma-Aldrich

Methyl 4-isocyanatobenzoate

98%

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Linear Formula:
OCNC6H4CO2CH3
CAS Number:
23138-53-6
Molecular Weight:
177.16
MDL number:
MFCD01863690
UNSPSC Code:
12352100
PubChem Substance ID:
24873592
NACRES:
NA.22

Quality Level

100

Assay

98%

mp

50-52 °C (lit.)

storage temp.

2-8°C

SMILES string

COC(=O)c1ccc(cc1)N=C=O

InChI

1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3

InChI key

FQDDBYGPHUUTRN-UHFFFAOYSA-N

Related Categories

General description

Methyl 4-isocyanatobenzoate is an organic building block containing an isocyanate group.

Application

Methyl 4-isocyanatobenzoate may be used in the preparation of benzimidazole-1-carboxamide-[N-(4-methylbenzoate)] 2-methylcarbamate. This compound shows significant antitumor potency against the prostate cancer cells.

Pictograms

Health hazardExclamation mark
GHS08,GHS07

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Synthesis and antitumor activity of heterocycles related to carbendazim.
Remers WA, et al.
Journal of Heterocyclic Chemistry, 52(1), 136-141 (2015)

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