CAS 61424-26-8 3-Benzylaniline (HCID 308869)

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Basic information

CAS: 61424-26-8
Standard SMILES: Nc1cccc(Cc2ccccc2)c1
InChIKey: GZYMMTQDXHJALZ-UHFFFAOYSA-N
Molecular formula: C13H13N
Average molar mass: 183.25 g/mol
Monoisotopic mass: 183.10479942

Names & identifiers

Preferred name: 3-Benzylaniline
IUPAC: 3-benzylaniline
English name: 3-Benzylaniline
Molecular formula: C13H13N
Molecular weight: 183.25

Names & synonyms

3-benzylanilinebenzenamine, 3-(phenylmethyl)-DTXSID70976985RefChem:93068DTXCID701404349624-079-16955-30-2InChI=1/C13H13N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9,14H61424-26-8MFCD013107823-benzyl aniline3-benzylphenylamine

Show more names

NSC 2109723-Benzylbenzenamine3-Benzylaniline 97%3-benzylbenzeneamine3-(phenylmethyl)aniline[3-(benzyl)phenyl]amine3-BENZYLANILINE ISO 9001：2015 REACH

3-Benzylaniline, 97%3-(Phenylmethyl)benzenamineSCHEMBL399652SCHEMBL2184964SCHEMBL5846640SCHEMBL6981018SCHEMBL6991708SCHEMBL6991710

Database identifiers

CAS: 61424-26-8
PubChem CID: 308869
DTXSID: DTXSID70976985
EC Number: 624-079-1
Nikkaji: J1.095.082A

Properties

Computed structural properties

XLogP: 3
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

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 48 · 48-52 °C(lit.)
Boiling point: 126 °C · 126°C 2mm
Density: 1.07 · 1.070±0.06 g/cm3(Predicted)
Flash point: 112 °F · 112 °F
storage temp.: 2 · 2-8°C
form: solid
pka: 4.67 · 4.67±0.10(Predicted)
BRN: 2803261 · 2803261
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 228 · H228-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (88.6%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Sol. 2 (88.6%)

Safety data

wgk: 3
ridadr: UN 1325 4.1/PG 3
hs_code: 29214990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 16-26-36
hazard_class: IRRITANT
Hazard statements: H228-H315-H319-H335
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Benzylaniline is used to synthesize pyrrolidine carboxamides as inhibitors of Mycobacterial enoyl acyl carrier protein reductase. It is used to prepare nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents.