CAS 2116-65-6 4-Benzylpyridine (HCID 16458)

Overview

a potent inducer of hepatic microsomal cytochrome P450; dose- and sex-dependent effects

Names & identifiers

Preferred name: 4-Benzylpyridine
IUPAC: 4-benzylpyridine
English name: 4-Benzylpyridine
Molecular formula: C12H11N
Molecular weight: 169.22

Names & synonyms

4-BENZYLPYRIDINE2116-65-6Pyridine, 4-(phenylmethyl)-gamma-Benzylpyridine1P29GQM0OHDTXSID5062188NSC-8075RefChem:97987DTXCID4036437218-319-0Pyridine, 4-benzyl-4-Benzyl-pyridine

Show more names

ba33216-BenzylPyridineg-Benzylpyridine4-benzyl-pyridin4-Benzylpyridine,97%4-Benzylpyridine >

Ba 33216.gamma.-BenzylpyridineMFCD00006443CHEMBL357322Pheniramine Maleate EP Impurity B?-Benzylpyridine4-(phenylmethyl)pyridinePheniramine EP Impurity B

Database identifiers

CAS: 2116-65-6
PubChem CID: 16458
DTXSID: DTXSID5062188
ChEMBL: CHEMBL357322
UNII: 1P29GQM0OH
EC Number: 218-319-0
Nikkaji: J51.286I

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 132

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP2.62

Physicochemical properties

Melting point: 9 · 9-11 °C
Boiling point: 287 °C · 287 °C (lit.)
Density: 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.582(lit.)
Flash point: 239 °F · 239 °F
storage temp.: Indoors
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
pka: 5.75 · 5.75±0.10(Predicted)
color: yellow
PH: 8 · 8 (H2O, 20℃)
Water Solubility: Soluble in ethanol, ethyl ether. Insoluble in water.
BRN: 115831 · 115831
InChI: 1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
InChIKey: DBOLXXRVIFGDTI-UHFFFAOYSA-N
SMILES: C(c1ccccc1)c2ccncc2
LogP: 2.62 · 2.620
CAS DataBase Reference: 2116 · 2116-65-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 1 P29GQM0OH · 1P29GQM0OH
NIST Chemistry Reference: 4 · Pyridine, 4-(phenylmethyl)-(2116-65-6)
EPA Substance Registry System: 4 · Pyridine, 4-(phenylmethyl)- (2116-65-6)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 501 · P501-P270-P261-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P233-P405
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 2625000 · US2625000
TSCA: TSCA listed
HS Code: 29333999 · 29333999
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Toxicity: 50 ivn-mus: · LD50 ivn-mus: 25 mg/kg CSLNX* NX#12240orl-bwd LD50:18 mg/kg TXAPA9 21,315,72

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information4-Benzylpyridine: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (91.3%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: US2625000
hs_code: 29333999
Toxicity: LD50 ivn-mus: 25 mg/kg CSLNX* NX#12240orl-bwd LD50:18 mg/kg TXAPA9 21,315,72
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P501-P270-P261-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P233-P405

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPyridine, 4-(phenylmethyl)-: ACTIVE

Applications

Uses4-Benzylpyridine is an important raw material and intermediate used in organic synthesis, pharmaceuticals, dyes and agrochemicals.It is the key raw material for the synthesis of Ifenprodil hemitartrate.