Molecular Structure of Sodium dihydrogenorthophosphate (CAS NO.7558-80-7):

IUPAC Name: sodium dihydrogen phosphate
Empirical Formula: NaH₂PO₄
Molecular Weight: 119.977
CAS Registry Number: 7558-80-7
EINECS: 231-449-2
ACD/LogP: -2.15
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -5.41
ACD/LogD (pH 7.4): -6.38
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
H bond acceptors: 4
H bond donors: 3
Freely Rotating Bonds: 0
Polar Surface Area: 65.57Ų
Boiling Point: 158 °C at 760 mmHg
Vapour Pressure: 1.41 mmHg at 25°C
Melting point: <0^°C
Storage temp: Store at RT
Sensitive: Hygroscopic
Merck: 14,8660
Stability: Stable. Incompatible with heavy metals, strong acids
InChI
InChI=1/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1
Smiles
P(O)(O)(=O)[O-].[Na+]
Product Categories: Inorganics; AlphabeticalBiological Buffers; Biological Buffers; BioUltra Buffers; Buffer SolutionsProtein Structural Analysis; Optimization Reagents; X-Ray Crystallography

Reported in EPA TSCA Inventory.

Poison by intramuscular route. Mildly toxic by ingestion. A human and experimental eye irritant. When heated to decomposition it emits toxic fumes of PO_x and Na₂O. See also Phosphates.
Hazard Codes: Xi
Risk Statements: 36/37/38
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
Safety Statements: 26-36
R26:Very toxic by inhalation. 
R36:Irritating to eyes.
WGK Germany: 1
RTECS: WA1900000
F: 3
HS Code: 28352200

 Sodium dihydrogenorthophosphate , with CAS number of 7558-80-7, can be called Phosphoric acid, sodium salt (2:3) ; Sodium hydrogen phosphate (1:2:1) ; Dihydrogensodium phosphate ; Monosodium dihydrogen orthophosphate . It is a white crystalline powder.