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1623-14-9

Basic Information
CAS No.: 1623-14-9
Name: Ethyl dihydrogen phosphate
Article Data: 93
Molecular Structure:
Molecular Structure of 1623-14-9 (Ethyl dihydrogen phosphate)
Formula: C2H7O4P
Molecular Weight: 126.049
Synonyms: AI3-15046;Ethyl dihydrogen phosphate;Monoethyl acid phosphate;Monoethyl phosphate;O-Ethyl dihydrogen phosphate;BRN 1702252;Ethyl phosphate, mono-;CHEBI:42383;AI3-15046;
EINECS: 216-603-9
Density: 1.447 g/cm3
Melting Point: 42 °C
Boiling Point: 252.4 °C at 760 mmHg
Flash Point: 106.4 °C
PSA: 76.57000
LogP: 0.11560
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Ethyl dihydrogen phosphate with CAS registry number of 1623-14-9 is also known as Ethyl phosphate, mono-. The IUPAC name and product name are the same. Its EINECS registry number is 216-603-9. In addition, the formula is C2H7O4P and the molecular weight is 126.05.

Physical properties about Ethyl dihydrogen phosphate are: (1)ACD/LogP: -1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.35; (4)ACD/LogD (pH 7.4): -5.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.441; (13)Molar Refractivity: 23 cm3; (14)Molar Volume: 87 cm3; (15)Surface Tension: 54.8 dyne/cm; (16)Density: 1.447 g/cm3; (17)Flash Point: 106.4 °C; (18)Enthalpy of Vaporization: 53.92 kJ/mol; (19)Boiling Point: 252.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00607 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOP(=O)(O)O
2. InChI: InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
3. InChIKey: ZJXZSIYSNXKHEA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 100uL/kg (0.1mL/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" National Technical Information Service. Vol. OTS0555941,
mouse LD50 intraperitoneal 25mg/kg (25mg/kg) BEHAVIORAL: MUSCLE WEAKNESS National Technical Information Service. Vol. OTS0555941,
mouse LD50 oral 800mg/kg (800mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

KIDNEY, URETER, AND BLADDER: HEMATURIA
National Technical Information Service. Vol. OTS0555941,
rat LD50 intraperitoneal 100mg/kg (100mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

KIDNEY, URETER, AND BLADDER: HEMATURIA
National Technical Information Service. Vol. OTS0555941,
rat LD50 oral 1600mg/kg (1600mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

KIDNEY, URETER, AND BLADDER: HEMATURIA
National Technical Information Service. Vol. OTS0555941