1-Phenylpropan-1-amine
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Basic information
- CAS
2941-20-0- Standard SMILES
CCC(N)c1ccccc1- InChIKey
AQFLVLHRZFLDDV-UHFFFAOYSA-N- Molecular formula
- C9H13N
- Average molar mass
- 135.21 g/mol
- Monoisotopic mass
- 135.10479942
Overview
1-phenylpropan-1-amine is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a member of benzenes, a primary amino compound and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium.
Names & identifiers
- Preferred name
- 1-Phenylpropan-1-amine
- IUPAC
- 1-phenylpropan-1-amine
- English name
- 1-Phenylpropan-1-amine
- Molecular formula
- C9H13N
- Molecular weight
- 135.21
Names & synonyms
1-phenylpropan-1-amine2941-20-01-Phenylpropylamine1-phenyl-1-propanamineCHEBI:153571DTXSID30859841RefChem:435739DTXCID50210379608-356-4alpha-Ethylbenzylamine1-Phenyl-propylaminealpha-Ethylbenzenemethanamine
Show more names
AKOS B0066051-ETHYLBENZYLAMINEα-EthylbenzylamineART-CHEM-BB B006605alpha-ethyl-benzylaminDL-1-PHENYLPROPYLAMINE
alpha-Phenylpropylaminea-ethylbenzylamineMFCD0003816935600-74-9Dapoxetine Impurity 8(S)-alpha-ethylbenzylamineBENZYLAMINE, alpha-ETHYL-(S)-(-)-1-AMINO-1-PHENYLPROPANE
Database identifiers
- CAS
2941-20-0- PubChem CID
- 18054
- DTXSID
DTXSID30859841- ChEBI
CHEBI:153571- UNII
- 72ZR4FQ4JV
- EC Number
- 608-356-4
- Nikkaji
- J303.696K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 84.7
Physicochemical properties
- Melting point
- 116 °C · 116°C (estimate)
- Boiling point
- 204 °C · 204 °C(lit.)
- Density
- 0.938 g/mL · 0.938 g/mL at 25 °C(lit.)
- vapor pressure
- 26.5 Pa · 26.5Pa at 20℃
- refractive index
- 20 · n20/D 1.519(lit.)
- Flash point
- 170 °F · 170 °F
- pka
- 9.34 · 9.34±0.10(Predicted)
- InChI
- 1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3
- InChIKey
- AQFLVLHRZFLDDV-UHFFFAOYSA-N
- SMILES
- CCC(N)c1ccccc1
- CAS DataBase Reference
- 2941 · 2941-20-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
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
H301 (72.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, 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 145 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 27-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12559
Hazard Classes and CategoriesAcute Tox. 3 (72.4%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- DP4907000
- ridadr
- UN 2735 8/PG 2
- Toxicity
- guinea pig,LDLo,oral,300mg/kg (300mg/kg),BEHAVIORAL: TREMORBEHAVIORAL: EXCITEMENTBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 128, Pg. 680, 1938.
- risk_code
- 22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C,Xi
- safety_code
- 26-36/37/39-45
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 1-phenylpropan-1-amine is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a primary amino compound, a member of benzenes and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium.
Related reactions
36 records
Compound notes
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