Basic information
- Standard SMILES
Nc1ccccc1CCO- InChIKey
ILDXSRFKXABMHH-UHFFFAOYSA-N- Molecular formula
- C8H11NO
- Average molar mass
- 137.18 g/mol
- Monoisotopic mass
- 137.08406397
Names & identifiers
- Preferred name
- o-Aminophenethyl alcohol
- IUPAC
- 2-(2-aminophenyl)ethanol
- English name
- 2-Aminophenethanol
- Molecular formula
- C8H11NO
- Molecular weight
- 137.18
Names & synonyms
2-(o-Aminophenyl)ethanolo-Aminophenethyl alcoholPhenethyl alcohol, o-amino-NSC 3572EINECS 226-275-9AI3-18009DTXSID20201557RefChem:855193DTXCID50124048226-275-92-(2-Aminophenyl)ethanol5339-85-5
Show more names
O-phenyl ethanol2-AminophenethyL2-Aminophenylethanol2-aminobenzeneethanol2-amino-benzeneethano2-aminophenethyl alcoh
2-Aminophenethyl alcohol2-AminophenethanolBenzeneethanol, 2-amino-2-(2-aminophenyl)ethan-1-ol2-amino-phenethylalcohol2-AminolphenethyalcoholMFCD000077542-Anilin-athanol
Database identifiers
- CAS
5339-85-5- PubChem CID
- 79282
- DTXSID
DTXSID20201557- ChEMBL
CHEMBL4095436- UNII
- AHK3C7XLR6
- EC Number
- 226-275-9
- Nikkaji
- J28.545E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 95.3
Physicochemical properties
- Melting point
- 140 · 140-145 °C
- Boiling point
- 147 · 147-148 °C/3.5 mmHg (lit.)
- Density
- 1.045 g/mL · 1.045 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.588(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- clear liquid
- pka
- 14.81 · 14.81±0.10(Predicted)
- color
- Light yellow to Yellow to Orange
- InChI
- InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2
- InChIKey
- ILDXSRFKXABMHH-UHFFFAOYSA-N
- SMILES
- C1(CCO)=CC=CC=C1N
- CAS DataBase Reference
- 5339 · 5339-85-5(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · Benzeneethanol, 2-amino-(5339-85-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HS Code
- 2922190090 · 2922190090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.4% (1 of 70) of reports.
Warning
H302 (40%): 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 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (40%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2922190090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Aminophenethyl alcohol was used in the synthesis of:indole derivativesN-(cyanothioformyl)indolinedihydro-3,1-benzoxazepine
General Description2-Aminophenethyl alcohol undergoes one-pot cyclization with carboxylic acids in the presence of PPh3, CCl4 and NEt3 to yield N-acyl indolines.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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