4-Bromo-3-nitrotoluene

CAT: 0926-FB00493-01Size: 0.25 kgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FB00493-01Size:0.25 kg

Selected

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

Quick Request Actions

CAS Number

5326-34-1

MDL Number

MFCD00024180

Smiles

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

Molecular Formula

C7H6BrNO2

Molecular Weight

216.03 g/mol

Controlled

Chemical Information

4-Bromo-3-nitrotoluene

CAS Number	5326-34-1
PubChem CID	79224
IUPAC Name	1-bromo-4-methyl-2-nitrobenzene
Molecular Formula	C7H6BrNO2
Molecular Weight	216.03
XLogP	2.9
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=CC(=C(C=C1)Br)[N+](=O)[O-]

InChI

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

InChIKey

UPBUTKQMDPHQAQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5326-34-1

CID: 79224

Formula: C7H6BrNO2

MW: 216.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.03
XLogP3	2.9
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