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4-Bromoaniline

CAT: 0572-TRC-B679965-100GSize: 100 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-B679965-100GSize:100 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
106-40-1
Hazard Statement
Harmful if swallowed; UN number: UN2811; Packing Group: III
Smiles
Nc1ccc(Br)cc1
Molecular Formula
C6 H6 Br N
Molecular Weight
172.02
InChI
InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
Additionnal Information
IUPAC name: 4-bromoaniline
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Bromoaniline

P-bromoaniline is a brown solid with a sweet odor. (NTP, 1992)

CAS Number106-40-1
PubChem CID7807
IUPAC Name4-bromoaniline
Molecular FormulaC6H6BrN
Molecular Weight172.02
XLogP2.3
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity66
SMILES
C1=CC(=CC=C1N)Br
InChI
InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKey
WDFQBORIUYODSI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Bromoaniline
CAS: 106-40-1
CID: 7807
Formula: C6H6BrN
MW: 172.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.02
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass170.96836
Monoisotopic Mass170.96836
Topological Polar Surface Area26 Ų
Heavy Atom Count8
Formal Charge0
Complexity66.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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