Basic information
- CAS
3321-64-0- Standard SMILES
CCCCP(=O)(O)O- InChIKey
UOKRBSXOBUKDGE-UHFFFAOYSA-N- Molecular formula
- C4.H11.O3.P
- Average molar mass
- 138.1 g/mol
- Monoisotopic mass
- 138.04458084
Overview
Butylphosphonic acid is a member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom.
Names & identifiers
- Preferred name
- Butylphosphonic Acid
- IUPAC
- butylphosphonic acid
- English name
- 1-Butanephosphonic acid
- Molecular formula
- C4H11O3P
- Molecular weight
- 138.1
Names & synonyms
Butylphosphonic acid3321-64-0n-Butylphosphonic acidPhosphonic acid, butyl-HKC30FCB7PNSC-38367CHEBI:41384DTXSID30186861RefChem:571868DTXCID70109352679-394-71-Butanephosphonic acid
Show more names
n-Butanephosphonic acidPhosphonic acid, P-butyl-1-Butylphosphonic acid, 98+%
BUTYLPHOSPHONATEMFCD000122951-BUTYLPHOSPHONIC ACIDDisodium butylphosphonateButylphosphonicacidNSC 38367Butylphosphonic acid #n-butyl phosphonic acid
Database identifiers
- CAS
3321-64-0- PubChem CID
- 76839
- DTXSID
DTXSID30186861- ChEBI
CHEBI:41384- UNII
- HKC30FCB7P
- EC Number
- 679-394-7
- Nikkaji
- J502.657A
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 95.5
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties31P nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 105 · 105-107°C
- Boiling point
- 274.8 · 274.8±23.0 °C(Predicted)
- Density
- 1.214 · 1.214±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- Water Solubility
- Soluble in water
- form
- powder to crystal
- pka
- 2.66 · 2.66±0.10(Predicted)
- color
- White to Almost white
- BRN
- 1749026 · 1749026
- InChI
- InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)
- InChIKey
- UOKRBSXOBUKDGE-UHFFFAOYSA-N
- SMILES
- P(CCCC)(=O)(O)O
- FDA UNII
- 30 FCB7P · HKC30FCB7P
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- Hazard Codes
- C
- Risk Statements
- 34 · 34-14
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · 3261
- WGK Germany
- 3 · 3
- HS Code
- 2931.39 · 2931.39.0030
- HazardClass
- 8 · 8
- PackingGroup
- III
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety & protection
Protective Action Criteria (PAC)
9.6 [mg/m3]
110 [mg/m3]
630 [mg/m3]
Safety data
- wgk
- 3
- ridadr
- 3261
- hs_code
- 2931.39.0030
- risk_code
- 34-14
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers53 total
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Additional notes
DefinitionChEBI: A member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom.
Related reactions
1 records
Compound notes
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