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API & reference standards

m-Aminophenol

m-Aminophenol is listed in the API and reference-standard collection under CAS 591-27-5. Its represented structure has formula C6H7NO and a calculated molecular weight of 109.13 g/mol.

2D chemical structure

N H 2 H O

Chemical identity

Catalog name
m-Aminophenol
Common name
m-Aminophenol
Chemical name
3-Aminophenol
CAS
591-27-5
SMILES
Nc1cccc(O)c1
InChI
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
InChIKey
CWLKGDAVCFYWJK-UHFFFAOYSA-N

Record ID: A7befbd8dacc7

Computed properties

C6H7NO Molecular formula
109.128 g/molMolecular weight
109.0528 DaMonoisotopic exact mass
46.25 ŲTopological polar surface area
0.9744 Calculated LogP (Wildman–Crippen)
32.5192 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 2 4 6 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight109.1281.24
Calculated LogP (Wildman–Crippen)0.974424.97
Topological polar surface area46.2527.58
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H7NOdimensionless
Molecular weight109.128g/mol
Monoisotopic exact mass109.0528Da
Topological polar surface area46.25Ų
Calculated LogP (Wildman–Crippen)0.9744dimensionless
Molar refractivity (Wildman–Crippen)32.5192cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms8count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area47.5655Ų
Valence electrons42count
Radical electrons0count
Bertz complexity168.3883index
Balaban J3.0777index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for m-Aminophenol

PDE, HBEL and impurity assessment for m-Aminophenol

For a substance-specific assessment, request a PDE report for m-Aminophenol or explore HBEL derivation for m-Aminophenol. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of m-Aminophenol and qualification of impurities related to m-Aminophenol.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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