C1=CC=C2C(=C1)C(=NO2)CCCCl
CAS: 117258-56-7
Name: 3-(3-chloropropyl)-1,2-benzoxazole
SMILES: C1=CC=C2C(=C1)C(=NO2)CCCCl

Molecular Processing

Molecular formula
C10H10ClNO
Molecular weight
195.65
Exact mass
195.0451
XLogP
3
TPSA
26.03
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
3
Heavy atoms
13
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.3
Molar refractivity
53.05

Supplementary Information

InChIKey: BNWKYOPYWRLTQD-UHFFFAOYSA-N
Synonyme
3-(3-chloropropyl)-1,2-benzisoxazole117258-56-7SCHEMBL5511869BNWKYOPYWRLTQD-UHFFFAOYSA-NDB-193265
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