28350
4-Formylbenzonitrile
purum, ≥97.0% (T)
Synonym(s):
4-Cyanobenzaldehyde
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About This Item
Linear Formula:
NCC6H4CHO
CAS Number:
Molecular Weight:
131.13
EC Number:
203-267-3
UNSPSC Code:
12352100
PubChem Substance ID:
Beilstein/REAXYS Number:
606473
MDL number:
grade
purum
assay
≥97.0% (T)
bp
133 °C/12 mmHg (lit.)
mp
100-102 °C
SMILES string
O=Cc1ccc(cc1)C#N
InChI
1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChI key
WZWIQYMTQZCSKI-UHFFFAOYSA-N
Application
4-Formylbenzonitrile has been used in the synthesis of:
- 4-(5-phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile
- 4-(phenylhydrazonomethyl)benzonitrile
signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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4-(Phenylhydrazonomethyl) benzonitrile.
Wang G-X and Ye H-Y.
Acta Crystallographica Section E, Structure Reports Online, 63(12), o4750-o4750 (2007)
F Nawaz Khan et al.
Acta crystallographica. Section E, Structure reports online, 66(Pt 5), o1081-o1081 (2010-01-01)
In the title mol-ecule, C(23)H(14)N(4), the triazoloisoquinoline ring system is nearly planar, with an r.m.s. deviation of 0.038 (2) Å and a maximum deviation of -0.030 (2) Å from the mean plane of the triazole ring C atom which is bonded to the benzene
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