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p-Tolunitrile

Catalog Number
ACM104858
Product Name
p-Tolunitrile
Structure
CAS
104-85-8
Category
Liquid Crystal (LC) Materials
Description
P-tolunitrile is a beige solid at 62.6° F. (NTP, 1992)
IUPAC Name
4-methylbenzonitrile
Molecular Weight
117.15g/mol
Molecular Formula
C8H7N
Canonical SMILES
CC1=CC=C(C=C1)C#N
InChI
InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
InChI Key
VCZNNAKNUVJVGX-UHFFFAOYSA-N
Boiling Point
423.7 °F at 760 mm Hg (NTP, 1992);217.0 °C
Melting Point
85.1 °F (NTP, 1992);29.5 °C
Flash Point
185 °F (NTP, 1992)
Density
0.9805 at 86 °F (NTP, 1992)
Solubility
less than 1 mg/mL at 63° F (NTP, 1992)
Complexity
123
Covalently-Bonded Unit Count
1
EC Number
203-244-8
Exact Mass
117.057849g/mol
Formal Charge
0
Heavy Atom Count
9
Monoisotopic Mass
117.057849g/mol
NSC Number
70985
Rotatable Bond Count
0
UNII
H20555V8NO
UN Number
3273
Vapor Pressure
0.31 mmHg
XLogP3
2.4
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