N-(3-Aminophenyl)propanamide

HCID 89953

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Basic information

CAS: 22987-10-6
Standard SMILES: CCC(=O)Nc1cccc(N)c1
InChIKey: VGDKCRMZIWPMPW-UHFFFAOYSA-N
Molecular formula: C9H12N2O
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.094963

Names & identifiers

Preferred name: N-(3-Aminophenyl)propanamide
IUPAC: N-(3-aminophenyl)propanamide
English name: N-(3-Aminophenyl)propionamide
Molecular formula: C9H12N2O
Molecular weight: 164.2

Names & synonyms

N-(3-Aminophenyl)propanamide22987-10-6N-(3-Aminophenyl)propionamidePropanamide, N-(3-aminophenyl)-m-AminopropionanilideMFCD00044021DTXSID90448773'-aminopropionanilideY0OWC820EIM-Amino Propionanilide3-Amino propionylanilide3-Aminopropionanilide

Show more names

AKOS BB-8163ASISCHEM T311693-AMINO-PROPIONANILIDE3-AminopropionylanilineMETA-AMINO PROPIONANILIDEM-Amino Propionanilide HCl

N-(3-Aminophenyl)-PropionamideUNII-Y0OWC820EIEINECS 245-369-0N-PROPIONYL-M-PHENYLENEDIAMINEm-propionylaminoaniline3-PropionylaminoanilineMeta-aminopropionanilideJ29.387C

Database identifiers

CAS: 22987-10-6
PubChem CID: 89953
DTXSID: DTXSID9044877
UNII: Y0OWC820EI
EC Number: 245-369-0
Nikkaji: J29.387C

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Experimental & physicochemical properties

Collision Cross Section138.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9044877]

Physicochemical properties

Melting point: 92 · 92-96 °C(lit.)
Boiling point: 392 · 392.0±25.0 °C(Predicted)
Density: 1.162 · 1.162±0.06 g/cm3(Predicted)
pka: 14.82 · 14.82±0.70(Predicted)
form: solid
InChI: 1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12)
InChIKey: VGDKCRMZIWPMPW-UHFFFAOYSA-N
SMILES: CCC(=O)Nc1cccc(N)c1
CAS DataBase Reference: 22987 · 22987-10-6(CAS DataBase Reference)
FDA UNII: 0 OWC820EI · Y0OWC820EI
EPA Substance Registry System: Propanamide, N-(3-aminophenyl)- (22987-10-6)
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 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.