CAS 56613-81-1 (1S)-2-amino-1-phenylethan-1-ol (HCID 643217)

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Basic information

CAS: 56613-81-1
Standard SMILES: NC[C@@H](O)c1ccccc1
InChIKey: ULSIYEODSMZIPX-MRVPVSSYSA-N
Molecular formula: C8H11NO
Average molar mass: 137.18 g/mol

Names & identifiers

Preferred name: (1S)-2-amino-1-phenylethan-1-ol
IUPAC: (1S)-2-amino-1-phenylethanol
English name: (S)-(-)-2-Phenylglycinol
Molecular formula: C8H11NO
Molecular weight: 137.18

Names & synonyms

56613-81-1(1S)-2-amino-1-phenylethan-1-olRefChem:393871621-365-8(S)-2-Amino-1-phenylethanol(1S)-2-amino-1-phenylethanolMFCD00239405(S)-(-)-2-Phenylglycinol(1S)-(+)-2-Amino-1-phenylethan-1-ol(S)-(+)-2-AMINO-1-PHENYLETHANOL(1S)-2-amino-1-phenyl-ethanol(S)-2-amino-1-phenylethan-1-ol

Show more names

(S)-2-Amino-1-phenyL(S)-1-Phenyl-2-aminoethanol(2S)-1-Phenyl-2-aminoethanol(1S)-1-Phenyl-2-aminoethanol(s)-α-(aminomethyl)benzyl alcohol

(+)-Phenylethanolamine2-amino-1(S)-phenylethanol(S)-2-Amino-1-phenylethanol;(S)-(+)-2-Amino-1-phenylethanolCHEMBL19853SCHEMBL175554(1S)2-amino-1-phenylethanolSCHEMBL8189639ULSIYEODSMZIPX-MRVPVSSYSA-N

Database identifiers

CAS: 56613-81-1
PubChem CID: 643217
ChEMBL: CHEMBL19853
EC Number: 621-365-8
Nikkaji: J63.362C

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 89.3

Physicochemical properties

Melting point: 57 · 57-59°C
alpha: 43 · 43 º (c=2%, EtOH)
Boiling point: 160 °C/17mm · 160°C/17mm
Density: 1.104 · 1.104±0.06 g/cm3(Predicted)
Flash point: 160 °C/17mm · 160°C/17mm
storage temp.: 2 · 2-8°C, protect from light
solubility: Soluble in methanol.
pka: 12.04 · 12.04±0.35(Predicted)
form: powder
color: White to off-white
optical activity: 20 · [α]20/D +43±2°, c = 2% in ethanol
Sensitive: Air Sensitive
BRN: 2412760 · 2412760
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
InChIKey: ULSIYEODSMZIPX-MRVPVSSYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (89.6%)

Safety data

F: 3-10-23-34
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3259 8/PG 3
hs_code: 29221990
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H318-H302-H314
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
Precautionary statements

Chemistry & industry

Applications

Uses(S)-(+)-2-Amino-1-phenylethanol is used as an intermediate in organic synthesis. It is involved in the preparation of enantiopure (R)-octopamine, (R)-tembamide and (R)-aegeline.