Ensifentrine Impurity 3

CAT: 1299-RM-E348003-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E348003-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

603-71-4

Synonyms

1,3,5-trimethyl-2-nitrobenzene

Molecular Formula

C9H11NO2

Molecular Weight

165.19

Target Alternative Name

Ensifentrine

Chemical Information

2-Nitromesitylene

CAS Number	603-71-4
PubChem CID	69051
IUPAC Name	1,3,5-trimethyl-2-nitrobenzene
Molecular Formula	C9H11NO2
Molecular Weight	165.19
XLogP	2.8
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	164

SMILES

CC1=CC(=C(C(=C1)C)[N+](=O)[O-])C

InChI

InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3

InChIKey

SCEKDQTVGHRSNS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 603-71-4

CID: 69051

Formula: C9H11NO2

MW: 165.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.19
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	165.078978594
Monoisotopic Mass	165.078978594
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes