CAS 712-76-5 4-Phenylbenzylamine (HCID 344989)

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Basic information

CAS: 712-76-5
Standard SMILES: NCc1ccc(-c2ccccc2)cc1
InChIKey: RMSPOVPGDBDYKH-UHFFFAOYSA-N
Molecular formula: C13H13N
Average molar mass: 183.25 g/mol
Monoisotopic mass: 183.10479942

Names & identifiers

Preferred name: 4-Phenylbenzylamine
IUPAC: (4-phenylphenyl)methanamine
English name: 4-PHENYLBENZYLAMINE
Molecular formula: C13H13N
Molecular weight: 183.25

Names & synonyms

4-PhenylbenzylamineDTXSID60322856RefChem:526403DTXCID60273975628-115-7712-76-5[1,1'-Biphenyl]-4-ylmethanamine(4-phenylphenyl)methanamine4-(aminomethyl)biphenyl4-phenylbenzyl amineMFCD01310838Biphenyl-4-ylmethanamine

Show more names

AKOS BBS-000068034-PhenylenzylamineRARECHEM AL BW 01724-PhenylbenzylaMine 97%4-Phenylbenzylamine ,98%BIPHENYL-4-YL-METHYLAMINE

4-Biphenylmethylamine1,1'-biphenyl-4-ylmethylamine(biphenyl-4-ylmethyl)amine(4-phenylphenyl)methylamineAR1994AKOS000131316[1,1'-Biphenyl]-4-methanamineC-biphenyl-4-yl-methylamine

Database identifiers

CAS: 712-76-5
PubChem CID: 344989
DTXSID: DTXSID60322856
ChEMBL: CHEMBL216761
EC Number: 628-115-7
Nikkaji: J1.384.688J

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 48 · 48-53 °C (lit.)
Boiling point: 138 °C · 138°C 5mm
Density: 1.048 · 1.048±0.06 g/cm3(Predicted)
Flash point: 225 °F · 225 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: 9.05 · 9.05±0.10(Predicted)
Appearance: White to light yellow Solid
InChI: 1S/C13H13N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10,14H2
InChIKey: RMSPOVPGDBDYKH-UHFFFAOYSA-N
SMILES: NCc1ccc(cc1)-c2ccccc2
CAS DataBase Reference: 712 · 712-76-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

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 42 reports by companies from 5 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: 29214990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications · 1 item

Uses4-Phenylbenzylamine may be used in the synthesis of:squaric acid asymmetric diamides of glycopeptide antibioticsasymmetric diamides of daunomycin and carminomycinN-(biphenyl-4-ylmethyl)-1-hydroxy-6-thioxo-1,6-dihydropyridine-2-carboxamide4-Phenylbenzylamine may also be used in the synthesis of Gd3+ chelates of DOTA(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate) type ligands.