Basic information
- CAS
5344-90-1- Standard SMILES
Nc1ccccc1CO- InChIKey
VYFOAVADNIHPTR-UHFFFAOYSA-N- Molecular formula
- C7H9NO
- Average molar mass
- 123.15 g/mol
- Monoisotopic mass
- 123.06841391
Overview
2-Aminobenzyl alcohol has been reported in Justicia gendarussa with data available.
Names & identifiers
- Preferred name
- 2-Aminobenzyl alcohol
- IUPAC
- (2-aminophenyl)methanol
- English name
- 2-Aminobenzyl alcohol
- Molecular formula
- C7H9NO
- Molecular weight
- 123.15
Names & synonyms
2-Aminobenzyl alcohol5344-90-1(2-Aminophenyl)methanol2-Aminobenzenemethanolo-Aminobenzyl alcoholBenzenemethanol, 2-amino-o-(Hydroxymethyl)anilineo-Aminobenzylic alcohol2-HydroxymethylanilineJK3AH3NG9CNSC-1173DTXSID6063800
Show more names
oABAIc2-AminobenzyLO-ACETAMINOPHENOLRARECHEM AQ BD 0001Ambroxol Impurity 53o-amino-benzylalcohoMianserin impurity CO-AMINOPHENYLCARBINOL
RefChem:85369DTXCID0041436226-293-72-aminobenzylalcoholBENZYL ALCOHOL, o-AMINO-MFCD00007749O-AMINO-BENZYLALCOHOLNSC 1173
Database identifiers
- CAS
5344-90-1- PubChem CID
- 21439
- DTXSID
DTXSID6063800- ChEMBL
CHEMBL1235999- UNII
- JK3AH3NG9C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 85
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionOff-white crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 81 · 81-83 °C(lit.)
- Boiling point
- 162 °C15 · 162 °C15 mm Hg(lit.)
- Density
- 1.0877 · 1.0877 (rough estimate)
- refractive index
- 1.4905 · 1.4905
- Flash point
- 160 °C/10mm · 160°C/10mm
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 14.21 · 14.21±0.10(Predicted)
- form
- Crystalline Powder
- color
- Beige to gray-brown
- Water Solubility
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (36.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenemethanol, 2-amino-
Status: Active Update: 11-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20017
Benzenemethanol, 2-amino-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Aminophenol.
Hazard Classes and CategoriesAcute Tox. 4 (36.8%)
Safety data
- F
- 8-10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DN3155000
- hs_code
- 29221980
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-aminobenzylalcohol has known human metabolites that include (2-aminophenyl)methyl hydrogen sulfate.
Uses & manufacturing
General Manufacturing InformationBenzenemethanol, 2-amino-: INACTIVE
Applications
Uses2-Aminobenzyl alcohol was used in the synthesis of ethyl 2-hydroxymethylcarbanilate.
General Description2-Aminobenzyl alcohol is oxidatively cyclised with an array of ketones in dioxane at 80°C in the presence of a ruthenium catalyst and KOH to give corresponding quinolines. It undergoes oxidation catalyzed by heterotrimetallic RuMnMn species on the hydrotalcite surface in the presence of O2 to yield 2-aminobenzaldehyde.
Upstream & downstream products
Downstream products
Related reactions
77 records
Compound notes
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