(1S)-1-phenylpropan-1-amine (HCID 6993773)

Names & identifiers

Preferred name: (1S)-1-phenylpropan-1-amine
IUPAC: (1S)-1-phenylpropan-1-amine
English name: (S)-(-)-1-Amino-1-phenylpropane
Molecular formula: C9H13N
Molecular weight: 135.21

Names & synonyms

(S)-(-)-1-Phenylpropylamine(1S)-1-phenylpropan-1-amineRefChem:393835(-)-1-phenylpropylamine455-040-5609-485-93789-59-1(S)-1-Phenylpropan-1-amine(S)-(-)-1-AMINO-1-PHENYLPROPANE(S)-1-Phenylpropylamine(S)-(-)-alpha-Ethylbenzylamine(1S)-1-phenyl-1-propanamine

Show more names

(S)-A-ETHYLBENZYLAMINES(-)-A-ETHYLBENZYLAMINE(S)-(-)-ETHYLBENZYLAMINE(S)-(-)-PHENYLPROPYLAMINE1-Phenylpropylamine S (-),

MFCD00082356DTXSID0049288(1s)-phenylpropylamine(S)-1-phenyl-propylamine(S)-(-)-a-ethylbenzylamineTox21_202829NCGC00260375-01P1508

Database identifiers

CAS: 3789-59-1
PubChem CID: 6993773
DTXSID: DTXSID0049288
ChEMBL: CHEMBL3183068
UNII: MGD5VU2GZQ
EC Number: 455-040-5、609-485-9
Nikkaji: J57.046J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 84.7

Physicochemical properties

Melting point: -69 °C · -69°C
Boiling point: 205 °C · 205°C
alpha: -20 · -20 º (neat)
Density: 0.94 g/mL · 0.940 g/mL at 20 °C(lit.)
vapor pressure: 26.5 Pa · 26.5Pa at 20℃
refractive index: 20 · n20/D 1.520
Flash point: 77 °C · 77°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: soluble in Chloroform, Ethanol. Methanol
form: clear liquid
pka: 9.34 · 9.34±0.10(Predicted)
color: Colorless to Light yellow to Light orange
optical activity: 20 · [α]20/D 20±2°, neat
Sensitive: Air Sensitive
BRN: 2412016 · 2412016
InChI: 1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m0/s1
InChIKey: AQFLVLHRZFLDDV-VIFPVBQESA-N
SMILES: CC[C@H](N)c1ccccc1
CAS DataBase Reference: 3789 · 3789-59-1(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116
NACRES: 22 · NA.22
Symbol(GHS): 9 · GHS09,GHS05,GHS07
Signal word: Danger
Hazard statements: 227 · H227-H318-H401-H411-H302-H314
Precautionary statements: 273 · P273-P309-P280-P305+P351+P338-P310
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 22 · 22-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2735 · UN 2735 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-34
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2921490090 · 2921490090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Corr. 1B
REACH Registrations: Inactive
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301 (98.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Regulatory InformationStatus: Active Update: 28-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12413

Hazard Classes and Categories · 2 items

Acute Tox. 3 (98.1%)

Acute Tox. 4 (97.7%)

Safety data

F: 10-34
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2735 8/PG 2
hs_code: 2921490090
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS09,GHS05,GHS07
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H227-H318-H401-H411-H302-H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
Precautionary statements: P273-P309-P280-P305+P351+P338-P310

Chemistry & industry

Applications · 3 items

UsesFor synthesis of optically active products

Uses(S)-(-)-1-Amino-1-phenylpropane is used in the synthesis of a new series of L-Aspartyl-D-amino amide sweeteners. They contain a sweetness potency 2000 times that of a 10% sucrose solution. Also, a molecul ar determinant of substrate specificity for transaminases, owing to its chiral carbon.

Uses(S)-()-α-Ethylbenzylamine can be used:To prepare optically active copolyacrylate polymers with sensing and chiroptical properties.As a chiral auxiliary in the preparation of enantioenriched indanone derived α-SCF2H β-keto esters.