511935
Methyl 4-isocyanatobenzoate
98%
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About This Item
Linear Formula:
OCNC6H4CO2CH3
CAS Number:
Molecular Weight:
177.16
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Assay:
98%
InChI
1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
SMILES string
COC(=O)c1ccc(cc1)N=C=O
InChI key
FQDDBYGPHUUTRN-UHFFFAOYSA-N
assay
98%
mp
50-52 °C (lit.)
functional group
ester, isocyanate
storage temp.
2-8°C
Quality Level
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.
signalword
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
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
230.0 °F - closed cup
flash_point_c
110 °C - closed cup
ppe
dust mask type N95 (US), Eyeshields, Faceshields, 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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