Name: Name:4-ETHOXYPHENYL ISOTHIOCYANATE
Brand: Angene
SKU: AG003LBH
Rating: 90 (10 reviews)

4-ETHOXYPHENYL ISOTHIOCYANATE

CAS No.:

3460-49-9

Catalog Number:

AG003LBH

Molecular Formula:

C9H9NOS

Molecular Weight:

179.2389

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Product Description

Catalog Number:

AG003LBH

Chemical Name:

4-ETHOXYPHENYL ISOTHIOCYANATE

CAS Number:

3460-49-9

Molecular Formula:

C9H9NOS

Molecular Weight:

179.2389

MDL Number:

MFCD00041096

IUPAC Name:

1-ethoxy-4-isothiocyanatobenzene

InChI:

InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3

InChI Key:

REEKOMRZYJXXNR-UHFFFAOYSA-N

SMILES:

CCOc1ccc(cc1)N=C=S

EC Number:

222-410-0

NSC Number:

108217

Properties

Complexity:

169

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

179.04g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

179.237g/mol

Monoisotopic Mass:

179.04g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

53.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.9

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101

Properties