4-Bromo-2-nitrotoluene

CAT: 0926-FB02085-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FB02085-01Size:100 g

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CAS Number

60956-26-5

MDL Number

MFCD00041243

Smiles

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

Molecular Formula

C7H6BrNO2

Molecular Weight

216.03 g/mol

Controlled

Chemical Information

4-Bromo-2-nitrotoluene

CAS Number	60956-26-5
PubChem CID	123546
IUPAC Name	4-bromo-1-methyl-2-nitrobenzene
Molecular Formula	C7H6BrNO2
Molecular Weight	216.03
XLogP	3.1
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	157

SMILES

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

InChI

InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3

InChIKey

KZNXALJXBRSMFL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 60956-26-5

CID: 123546

Formula: C7H6BrNO2

MW: 216.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.03
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	214.95819
Monoisotopic Mass	214.95819
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157
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