Benzylethanolamine
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Basic information
- CAS
104-63-2- Standard SMILES
OCCNCc1ccccc1- InChIKey
XNIOWJUQPMKCIJ-UHFFFAOYSA-N- Molecular formula
- C9H13NO
- Average molar mass
- 151.21 g/mol
- Monoisotopic mass
- 151.09971404
Overview
N-Benzylethanolamine is an aromatic amine.
Names & identifiers
- Preferred name
- Benzylethanolamine
- IUPAC
- 2-(benzylamino)ethanol
- English name
- N-Benzylethanolamine
- Molecular formula
- C9H13NO
- Molecular weight
- 151.21
Names & synonyms
N-Benzylethanolamine2-(Benzylamino)ethanol104-63-2BenzylaminoethanolBenzylethanolamineEthanol, 2-[(phenylmethyl)amino]-N-BenzylaminoethanolEthanol, 2-(benzylamino)-Benzyl ethanolamineDTXSID104435648121MS9JMEthanol, 2-((phenylmethyl)amino)-
Show more names
NBEA2-(Phenylmethyl)amino-ethanolNBZEABCL8BLYST2KIAA1544TIMTEC-BB SBB004062
NSC-60267NSC-11271NSC-177008DTXCID9024356RefChem:829234203-221-22-Benzylaminoethanol2-(Benzylamino)Ethan-1-Ol
Database identifiers
- CAS
104-63-2- PubChem CID
- 4348
- DTXSID
DTXSID1044356- ChEMBL
CHEMBL119890- ChEBI
CHEBI:194998- UNII
- 48121MS9JM
- EC Number
- 203-221-2
- Nikkaji
- J149.805C
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 89.6
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Ethanolamines
Vapor Pressure0.000372 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Collision Cross Section134.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1044356]
Physicochemical properties
- Melting point
- -30 ℃ · -30℃
- Boiling point
- 153 · 153-156 °C12 mm Hg(lit.)
- Density
- 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.543(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 162 g/l · 162g/l (calculated)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (42.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 14 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Ethanol, 2-[(phenylmethyl)amino]-
Status: Active Update: 18-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20031
Ethanol, 2-(phenylmethyl)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 Ethanolamine.
Hazard Classes and CategoriesSkin Corr. 1A (42.9%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29221980
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanol, 2-[(phenylmethyl)amino]-: ACTIVE
Applications
UsesCorrosion inhibitor; intermediate.
UsesHas Pharmaceutical applications. N-Benzylethanolamine is used in the synthesis of imidazoles as potent calcitonin (CGRP) antagonists. Also it aids in the preparation of benzofused hydroxamix acids, as useful fragments for the synthesis of histone deacetylase inhibitors.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: N-Benzylethanolamine is an aromatic amine.
Related reactions
213 records
Compound notes
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