1-Benzyl-4-chlorophthalazine

HCID 6404566CAS 40848-53-1

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1nnc(Cc2ccccc2)c2ccccc12
InChIKey: COIJTZLLJUXFNV-UHFFFAOYSA-N
Molecular formula: C15H11ClN2
Average molar mass: 254.71 g/mol
Monoisotopic mass: 254.06107603

Names & identifiers

Preferred name: 1-Benzyl-4-chlorophthalazine
IUPAC: 1-benzyl-4-chlorophthalazine
English name: 1-Benzyl-4-chlorophthalazine
Molecular formula: C15H11ClN2
Molecular weight: 254.71

Names & synonyms

1-benzyl-4-chlorophthalazine40848-53-1DTXSID30423324RefChem:75001DTXCID10374163975-989-31-Benzyl-4-chloro-phthalazineMFCD001723874-chloro-1-benzylphthalazine1-benzyl-4-chloropthalazine1-chloro-4-benzylphthalazineSCHEMBL2310333

Show more names

AKOS BBS-00004474Phthalazine, 1-chloro-4-(phenylmethyl)-

COIJTZLLJUXFNV-UHFFFAOYSA-NQBA84853BBL009919SBB040957STK365150AKOS000269089AT15813ST092765

Database identifiers

CAS: 40848-53-1
PubChem CID: 6404566
DTXSID: DTXSID30423324
EC Number: 975-989-3

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 265

Physicochemical properties

Melting point: 152 °C · 152 °C
Boiling point: 463.6 · 463.6±30.0 °C(Predicted)
Density: 1.265 · 1.265±0.06 g/cm3(Predicted)
pka: 2.28 · 2.28±0.30(Predicted)
form: powder
InChI: 1S/C15H11ClN2/c16-15-13-9-5-4-8-12(13)14(17-18-15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey: COIJTZLLJUXFNV-UHFFFAOYSA-N
SMILES: ClC1=NN=C(CC2=CC=CC=C2)C3=CC=CC=C31
UNSPSC Code: 12352101 · 12352101
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P332+P313-P337+P313-P362+P364
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.