CAS 5434-21-9 4-Aminophthalic acid (HCID 72912)

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Basic information

CAS: 5434-21-9
Standard SMILES: Nc1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: OXSANYRLJHSQEP-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: 4-Aminophthalic acid
IUPAC: 4-aminophthalic acid
English name: 4-Aminophthalic acid
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

4-Aminophthalic acid5434-21-91,2-Benzenedicarboxylic acid, 4-amino-4-AminophthalateNSC-15742TZ6K337ZYSDTXSID8063880RefChem:518276DTXCID6041688226-596-44-aminobenzene-1,2-dicarboxylic acidMFCD00013985

Show more names

AKOS 920804-AminophthaL4-AminophthalsureRARECHEM AL BO 11354-Amnophthalic acid4-AminophthalicAcid>4-Aminophthalicacid,98%4-Amino-o-phthalic acid

4-Amino-1,2-benzenedicarboxylic acid4-Aminophthalicacid4-AMINO PHTHALIC ACIDEINECS 226-596-44-Aminophthalic Acid(Contains 3-Aminophthalic Acid)NSC 157424-Aminophthalic acid, 97%SCHEMBL231377

Database identifiers

CAS: 5434-21-9
PubChem CID: 72912
DTXSID: DTXSID8063880
ChEMBL: CHEMBL3278349
UNII: TZ6K337ZYS
EC Number: 226-596-4
Nikkaji: J81.029K

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 101 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 344 °C · 344 °C (dec.)(lit.)
Boiling point: 465.1 · 465.1±40.0 °C(Predicted)
Density: 1.551 · 1.551±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 3.41 · 3.41±0.10(Predicted)
color: White to Gray to Brown
BRN: 2723405 · 2723405
Major Application: peptide synthesis
InChI: InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey: OXSANYRLJHSQEP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(N)C=C1C(O)=O
CAS DataBase Reference: 5434 · 5434-21-9(CAS DataBase Reference)
FDA UNII: 6 K337ZYS · TZ6K337ZYS
EPA Substance Registry System: 4 · 4-Aminophthalic acid (5434-21-9)

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29224999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313