1,2-Ethylenediphosphonic Acid

HCID 80247

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Basic information

CAS: 6145-31-9
Standard SMILES: O=P(O)(O)CCP(=O)(O)O
InChIKey: XYJLPCAKKYOLGU-UHFFFAOYSA-N
Molecular formula: C2H8O6P2
Average molar mass: 190.03 g/mol
Monoisotopic mass: 189.97961124

Names & identifiers

Preferred name: 1,2-Ethylenediphosphonic Acid
IUPAC: 2-phosphonoethylphosphonic acid
English name: 1,2-Ethylenediphosphonic acid
Molecular formula: C2H8O6P2
Molecular weight: 190.03

Names & synonyms

1,2-Ethylenediphosphonic acidEthylenediphosphonic acidRefChem:412066620-149-06145-31-9Ethane-1,2-diyldiphosphonic acid2-phosphonoethylphosphonic acid1,2-Ethanediphosphonic acidPhosphonic acid, ethylenedi-Phosphonic acid, 1,2-ethanediylbis-NSC40837MFCD00013958

Show more names

ETHANEBISPHOSPHONIC ACID1,2-ethanediphosphonicacid2-phosphonoethylphosphonicaci1,2-ethyleneyldiphosphinoacid1,2-ethanediylbisphosphonicacid1,2-ethanediylbis-phosphonicaci

NSC-408371,2-Ethanebisphosphonic acid1,2-Ethanediylbisphosphonic acidBRN 1780250AI3-17466C2H8O6P2ethylene diphosphonic acidNCIStruc1_000127

Database identifiers

CAS: 6145-31-9
PubChem CID: 80247
DTXSID: DTXSID70210391
ChEMBL: CHEMBL1566305
EC Number: 620-149-0
Nikkaji: J952.310C

Properties

Computed structural properties

XLogP: -3.4
Topological polar surface area: 115 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 164

Physicochemical properties

Melting point: 217 · 217-221°C
Boiling point: 568.1 · 568.1±60.0 °C(Predicted)
Density: 1.4438 · 1.4438
Water Solubility: Soluble in water
form: solid
pka: 1.78 · 1.78±0.10(Predicted)
color: White to Almost white
BRN: 1780250 · 1780250
EWG's Food Scores: 1 · 1
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
RIDADR: 3261 · UN3261
RTECS: 7903000 · SZ7903000
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2931499090 · 2931499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (20%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (20%)

Safety data

rtecs: SZ7903000
ridadr: UN3261
hs_code: 2931499090
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a