CAS 6881-57-8 Benzylphosphonic Acid (HCID 81312)

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Basic information

CAS: 6881-57-8
Standard SMILES: O=P(O)(O)Cc1ccccc1
InChIKey: OGBVRMYSNSKIEF-UHFFFAOYSA-N
Molecular formula: C7H9O3P
Average molar mass: 172.12 g/mol
Monoisotopic mass: 172.02893078

Overview

Benzylphosphonic acid is a member of benzenes.

Names & identifiers

Preferred name: Benzylphosphonic Acid
IUPAC: benzylphosphonic acid
English name: BENZYLPHOSPHONIC ACID
Molecular formula: C7H9O3P
Molecular weight: 172.12

Names & synonyms

Benzylphosphonic acid6881-57-8phenylmethylphosphonic acidPhosphonic acid, P-(phenylmethyl)-RefChem:119001679-170-9Phosphonic acid, (phenylmethyl)-BENZYLPHOSPHONICACIDMFCD00039519Benzyl-phosphonic acidCHEMBL299737DTXSID2064498

Show more names

SALOR-INT L496219-1EALABOTEST-BB LT00408925Benzylphosphonicacid,97%à-toluenephosphonic acidBenzylphosphonic acid 97%Benzylphosphonic acid, 98+%

B85AI3-22857Benzylphosphonic acid, 97%SCHEMBL44318BMK1-H2SCHEMBL241492SCHEMBL2357102SCHEMBL3854287

Database identifiers

CAS: 6881-57-8
PubChem CID: 81312
DTXSID: DTXSID2064498
ChEMBL: CHEMBL299737
ChEBI: CHEBI:183902
EC Number: 679-170-9

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 165 · 165-166°C
Boiling point: 378.2 · 378.2±35.0 °C(Predicted)
Density: 1.378 · 1.378±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 2.22 · 2.22±0.10(Predicted)
form: Powder
color: White
BRN: 2519318 · 2519318
InChI: 1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
InChIKey: OGBVRMYSNSKIEF-UHFFFAOYSA-N
SMILES: OP(O)(=O)Cc1ccccc1
CAS DataBase Reference: 6881 · 6881-57-8(CAS DataBase Reference)
EPA Substance Registry System: Phosphonic acid, (phenylmethyl)- (6881-57-8)
UNSPSC Code: 12352300 · 12352300
Symbol(GHS): 5 · GHS05
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

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 42 reports by companies from 2 notifications to the ECHA C&L Inventory.

Safety data

wgk: 3
tsca: TSCA listed
ridadr: 3261
hs_code: 29310099
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 8
Storage Class: 13 - Non Combustible Solids
packing_group: III
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a