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2163-77-1

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Basic Information
CAS No.: 2163-77-1
Name: 3-amino-4-hydroxyphenylarsonic acid
Article Data: 20
Molecular Structure:
Molecular Structure of 2163-77-1 (3-amino-4-hydroxyphenylarsonic acid)
Formula: C6H8 As N O4
Molecular Weight: 233.055
Synonyms: Arsonicacid, (3-amino-4-hydroxyphenyl)- (9CI); m-Arsanilic acid, 4-hydroxy- (7CI,8CI);2-Amino-4-arsonophenol; 3-Amino-4-hydroxyphenylarsonic acid;4-Hydroxy-m-arsanilic acid; NSC 18814
Density: g/cm3
Melting Point: 290°C (rough estimate)
Boiling Point: 586°Cat760mmHg
Flash Point: 308.2°C
Safety: Poison by intravenous route. Moderately toxic by intramuscular route. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of As and NOx. See also ARSENIC COMPOUNDS.
PSA: 103.78000
LogP: -0.88340
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Chemistry

Molecule structure of 4-Hydroxy-3-arsanilic acid (CAS NO.2163-77-1) :

IUPAC Name: (3-amino-4-hydroxyphenyl)arsonic acid 
Molecular Weight: 233.05362 g/mol
Molecular Formula: C6H8AsNO4
Boiling Point: 586 °C at 760 mmHg  
Flash Point: 308.2 °C
Enthalpy of Vaporization: 92.06 kJ/mol
Vapour Pressure: 1.41E-14 mmHg at 25 °C
H-Bond Donor: 4
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Tautomer Count: 5
Exact Mass: 232.966929
MonoIsotopic Mass: 232.966929
Topological Polar Surface Area: 104
Heavy Atom Count: 12
Complexity: 204
Canonical SMILES: C1=CC(=C(C=C1[As](=O)(O)O)N)O
InChI: InChI=1S/C6H8AsNO4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3,9H,8H2,(H2,10,11,12)
InChIKey: UAKCHCFOPKOOLI-UHFFFAOYSA-N
EINECS: 218-494-3

Toxicity Data With Reference

1.    

orl-rat LDLo:5000 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 63 (1938),122.
2.    

ivn-rat LDLo:800 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 63 (1938),122.
3.    

ims-rat LD50:500 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 63 (1938),122.
4.    

ivn-mus LD50:180 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#05112 .

Consensus Reports

Arsenic and its compounds are on the Community Right-To-Know List.

Safety Profile

Poison by intravenous route. Moderately toxic by intramuscular route. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of As and NOx. See also ARSENIC COMPOUNDS.

Standards and Recommendations

OSHA PEL: TWA 0.5 mg(As)/m3

Specification

 4-Hydroxy-3-arsanilic acid (CAS NO.2163-77-1) is also called 3-16-00-01129 (Beilstein Handbook Reference); 3-Amino-4-hydroxybenzenearsonic acid ; 3-Amino-4-hydroxyphenylarsonic acid ; Kyselina 3-amino-4-hydroxybenzenarsonova ; Kyselina 3-amino-4-hydroxybenzenarsonova [Czech] .