DTHIB

CAT: 0607-BA4174-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA4174-25Size:25 mg

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

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CAS Number

897326-30-6

Form

A solid

Molecular Formula

C13H9ClFN3O3

Molecular Weight

309.68

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Dthib

CAS Number	897326-30-6
PubChem CID	108866909
IUPAC Name	1-(4-chloro-3-nitrophenyl)-3-(4-fluorophenyl)urea
Molecular Formula	C13H9ClFN3O3
Molecular Weight	309.68
XLogP	2.9
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	385

SMILES

C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])F

InChI

InChI=1S/C13H9ClFN3O3/c14-11-6-5-10(7-12(11)18(20)21)17-13(19)16-9-3-1-8(15)2-4-9/h1-7H,(H2,16,17,19)

InChIKey

DWVIOMKFHSRQQM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 897326-30-6

CID: 108866909

Formula: C13H9ClFN3O3

MW: 309.68

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	309.68
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	309.0316470
Monoisotopic Mass	309.0316470
Topological Polar Surface Area	87 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	385
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