2-Bromo-4-nitrotoluene

CAT: 0926-FB02111-01Size: 0.1 KgDry Ice: NoHazardous: No

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CAT#:0926-FB02111-01Size:0.1 Kg

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CAS Number

7745-93-9

MDL Number

MFCD00007195

Smiles

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

Molecular Formula

C7H6BrNO2

Molecular Weight

216.03 g/mol

Controlled

Chemical Information

2-Bromo-4-nitrotoluene

CAS Number	7745-93-9
PubChem CID	82189
IUPAC Name	2-bromo-1-methyl-4-nitrobenzene
Molecular Formula	C7H6BrNO2
Molecular Weight	216.03
XLogP	3.2
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)[N+](=O)[O-])Br

InChI

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

InChIKey

XFZFJQHXWJIBQV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7745-93-9

CID: 82189

Formula: C7H6BrNO2

MW: 216.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.03
XLogP3	3.2
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

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