CAS 13078-79-0 3-Chlorophenethylamine (HCID 139381)

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Basic information

CAS: 13078-79-0
Standard SMILES: NCCc1cccc(Cl)c1
InChIKey: NRHVNPYOTNGECT-UHFFFAOYSA-N
Molecular formula: C8H10ClN
Average molar mass: 155.62 g/mol
Monoisotopic mass: 155.050177

Names & identifiers

Preferred name: 3-Chlorophenethylamine
IUPAC: 2-(3-chlorophenyl)ethanamine
English name: 2-(3-Chlorophenyl)ethylamine
Molecular formula: C8H10ClN
Molecular weight: 155.62

Names & synonyms

2-(3-Chlorophenyl)ethylamine13078-79-03-ChlorophenethylamineDTXSID70156740RefChem:500504DTXCID8079231628-159-72-(3-Chlorophenyl)ethanamine2-(3-chlorophenyl)ethan-1-amine2-(3-Chloro-phenyl)-ethylamineMFCD00047957m-Chloro-benzeneethanamine

Show more names

TIMTEC-BB SBB004020RARECHEM AL BW 02093-ChlorophenethylaMinM-CHLOROPHENETHYLAMINE3'-CHLOROPHENETHYLAMINEm-Chlorophenylethylamine3-Chloro-benzeneethanaMine

CHEMBL274497(2-(3-chlorophenyl)ethyl]amine[2-(3-chlorophenyl)ethyl]amine3-chlorophenylethanaMineBENZENEETHANAMINE, 3-CHLORO-SCHEMBL148750SCHEMBL3906473SCHEMBL5792075

Database identifiers

CAS: 13078-79-0
PubChem CID: 139381
DTXSID: DTXSID70156740
ChEMBL: CHEMBL274497
EC Number: 628-159-7
Nikkaji: J1.475.771F

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 95.3

Physicochemical properties

Boiling point: 111 · 111-113 °C/12 mmHg (lit.)
Density: 1.119 g/mL · 1.119 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.549(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, protect from light
pka: 9.65 · 9.65±0.10(Predicted)
form: Liquid
Specific Gravity: 1.12 · 1.12
color: Clear light yellow
InChI: 1S/C8H10ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
InChIKey: NRHVNPYOTNGECT-UHFFFAOYSA-N
SMILES: NCCc1cccc(Cl)c1
CAS DataBase Reference: 13078 · 13078-79-0(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-(3-Chlorophenyl)ethylamine(13078-79-0)
UNSPSC Code: 12352100 · 12352100

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 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.