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2374-03-0 molecular structure
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4-amino-3-hydroxybenzoic acid

ChemBase ID: 68683
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)N)O)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)O)N
InChI:
InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKey:
NFPYJDZQOKCYIE-UHFFFAOYSA-N

Cite this record

CBID:68683 http://www.chembase.cn/molecule-68683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-hydroxybenzoic acid
IUPAC Traditional name
3-hydroxy-4-aminobenzoic acid
Synonyms
4-Amino-3-hydroxybenzoic acid
4-Amino-3-hydroxybenzoic acid
4-Carboxy-2-hydroxyaniline
2-Amino-5-carboxyphenol
4-氨基-3-羟基苯甲酸
CAS Number
2374-03-0
EC Number
000-000-0
MDL Number
MFCD00017094
Beilstein Number
509859
PubChem SID
162034413
24860651
PubChem CID
137566

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5748086  H Acceptors
H Donor LogD (pH = 5.5) -0.5309937 
LogD (pH = 7.4) -2.2964056  Log P 0.318329 
Molar Refractivity 39.9955 cm3 Polarizability 14.462745 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
211 - 215°C expand Show data source
211-215 °C(lit.) expand Show data source
211-215°C expand Show data source
ca 215°C dec. expand Show data source
Hydrophobicity(logP)
0.796 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
H2NC6H3(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 339598 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 08115 external link
Caution
may discolor to brown on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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