CAS 1204-60-0 3-Phenylbenzaldehyde (HCID 121053)

Substructure search Find similar structures

Basic information

CAS: 1204-60-0
Standard SMILES: O=Cc1cccc(-c2ccccc2)c1
InChIKey: KFKSIUOALVIACE-UHFFFAOYSA-N
Molecular formula: C13H10O
Average molar mass: 182.22 g/mol
Monoisotopic mass: 182.07316494

Names & identifiers

Preferred name: 3-Phenylbenzaldehyde
IUPAC: 3-phenylbenzaldehyde
English name: 3-Phenylbenzaldehyde
Molecular formula: C13H10O
Molecular weight: 182.22

Names & synonyms

3-Phenylbenzaldehyde1204-60-03-Difenilaldeide3-Biphenyl carboxaldehydeCCRIS 31643-Difenilaldeide [Italian]3-biphenylcarboxaldehyde(1,1'-Biphenyl)-3-carboxaldehyde6NCQ7DH7HK[1,1'-BIPHENYL]-3-CARBOXALDEHYDEBRN 2435839DTXSID70152848

Show more names

AKOS BBS-000013823-BiphenylcarbaldehydeBiphenyl-3-carboxaldehyde>1,1'-BIPHENYL-3-CARBALDEHYDE1,1'-biphenyl]-3-carbaldehyde

3-Biphenylcarboxaldehyde (6CI,7CI,8CI)RefChem:95324DTXCID30753394-07-00-01388 (Beilstein Handbook Reference)[1,1'-biphenyl]-3-carbaldehydeBIPHENYL-3-CARBOXALDEHYDEBiphenyl-3-carbaldehyde3-FORMYLBIPHENYL

Database identifiers

CAS: 1204-60-0
PubChem CID: 121053
DTXSID: DTXSID70152848
ChEMBL: CHEMBL125657
UNII: 6NCQ7DH7HK
EC Number: 631-396-9
Nikkaji: J847.239D

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 182

Physicochemical properties

Melting point: 167 · 167-168 °C
Boiling point: 125 °C/1mmHg · 125°C/1mmHg(lit.)
Density: 1.118 g/mL · 1.118 g/mL at 25 °C
refractive index: 1.629 · 1.6290-1.6330
Flash point: 110 ℃ · >110℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Light yellow to Light orange
Sensitive: Air Sensitive
InChI: InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H
InChIKey: KFKSIUOALVIACE-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=CC(C=O)=C1
CAS DataBase Reference: 1204 · 1204-60-0(CAS DataBase Reference)
FDA UNII: 6 NCQ7DH7HK · 6NCQ7DH7HK
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.9%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Safety data

wgk: 3
rtecs: DV1771500
hs_code: 2912290090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 36/37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338