Heptylphosphonic acid

CAT: 0127-OR1068331-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1068331-01Size:100 mg

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CAS Number

4721-16-8

MDL Number

MFCD00015840

Purity

98%

Smiles

CCCCCCCP(O)(O)=O

Chemical Information

Heptylphosphonic Acid

CAS Number	4721-16-8
PubChem CID	3870222
IUPAC Name	heptylphosphonic acid
Molecular Formula	C7H17O3P
Molecular Weight	180.18
XLogP	1.3
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	130

SMILES

CCCCCCCP(=O)(O)O

InChI

InChI=1S/C7H17O3P/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H2,8,9,10)

InChIKey

VAJFLSRDMGNZJY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4721-16-8

CID: 3870222

Formula: C7H17O3P

MW: 180.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.18
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	180.09153140
Monoisotopic Mass	180.09153140
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	130
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

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