Ambroxol Impurity 16

CAT: 1596-AR-A06085-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A06085-06Size:250 Units

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

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CAS Number

77820-58-7

Molecular Formula

C8H8ClNO2

Molecular Weight

185.61

API Name

Ambroxol

Chemical Information

Benzoic acid, 2-amino-3-chloro-, methyl ester

CAS Number	77820-58-7
PubChem CID	11030511
IUPAC Name	methyl 2-amino-3-chlorobenzoate
Molecular Formula	C8H8ClNO2
Molecular Weight	185.61
XLogP	2.5
Topological Polar Surface Area	52.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	174

SMILES

COC(=O)C1=C(C(=CC=C1)Cl)N

InChI

InChI=1S/C8H8ClNO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3

InChIKey

MSXSZFYRADEEJA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77820-58-7

CID: 11030511

Formula: C8H8ClNO2

MW: 185.61

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	185.61
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	185.0243562
Monoisotopic Mass	185.0243562
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	174
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