CAS 28059-64-5 2-Benzylaniline (HCID 119805)

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Basic information

CAS: 28059-64-5
Standard SMILES: Nc1ccccc1Cc1ccccc1
InChIKey: DWOBGCPUQNFAFB-UHFFFAOYSA-N
Molecular formula: C13H13N
Average molar mass: 183.25 g/mol
Monoisotopic mass: 183.10479942

Names & identifiers

Preferred name: 2-Benzylaniline
IUPAC: 2-benzylaniline
English name: 2-Benzylaniline
Molecular formula: C13H13N
Molecular weight: 183.25

Names & synonyms

2-Benzylaniline28059-64-5EINECS 248-806-3DTXSID40182339RefChem:465679DTXCID00104830248-806-32-AminodiphenylmethaneBenzenamine, 2-(phenylmethyl)-MFCD00007750o-AminodiphenylmethaneEN300-20540

Show more names

2-BENZYLANILINE, 99+%Epinastine Impurity 492-Aminodiphenylmethane >o-Toluidine, alpha-phenyl-

2-(phenylmethyl)benzenamine2-benzylphenylamineo-Benzylaniline2-(Phenylmethyl)benzenamine; (2-Aminophenyl)phenylmethane; 2-Benzylbenzenamine; o-Aminodiphenylmethane; o-Benzylaniline2-Benzyl-phenylamine2-Amino-diphenylmethanalpha-phenyl-o-toluidinealpha-phenyl-0-toluidine

Database identifiers

CAS: 28059-64-5
PubChem CID: 119805
DTXSID: DTXSID40182339
UNII: PT93VKW7R3
EC Number: 248-806-3
Nikkaji: J250.640H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 49 · 49-54 °C (lit.)
Boiling point: 172 · 172-173 °C/12 mmHg (lit.)
Density: 1.065 · 1.0650 (rough estimate)
refractive index: 1.5963 · 1.5963 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.29 · 4.29±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 2803264 · 2803264
InChI: InChI=1S/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2
InChIKey: DWOBGCPUQNFAFB-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC=C1CC1=CC=CC=C1
CAS DataBase Reference: 28059 · 28059-64-5(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzenamine, 2-(phenylmethyl)-(28059-64-5)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2921490090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements

Chemistry & industry

Applications

Uses2-Benzylaniline was used to study efficient and convenient heterogeneous palladium-catalyzed regioselective deuteration at the benzylic position.