3-(3,4-Dichlorophenoxy)benzaldehyde

HCID 157289

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Basic information

CAS: 79124-76-8
Standard SMILES: O=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: ABQHJSHFFLAGHF-UHFFFAOYSA-N
Molecular formula: C13H8Cl2O2
Average molar mass: 267.1 g/mol
Monoisotopic mass: 265.99013486

Names & identifiers

Preferred name: 3-(3,4-Dichlorophenoxy)benzaldehyde
IUPAC: 3-(3,4-dichlorophenoxy)benzaldehyde
English name: 3-(3,4-Dichlorophenoxy)benzaldehyde
Molecular formula: C13H8Cl2O2
Molecular weight: 267.11

Names & synonyms

3-(3,4-Dichlorophenoxy)benzaldehydem-(3,4-Dichlorophenoxy)benzaldehydeBenzaldehyde, 3-(3,4-dichlorophenoxy)-EINECS 279-069-6UNII-98S99P2ILL98S99P2ILLDTXSID0022303(3-(3,4-DICHLOROPHENOXY)PHENYL)FORMALDEHYDERefChem:92253DTXCID002303ABQHJSHFFLAGHF-UHFFFAOYSA-N79124-76-8

Show more names

TIMTEC-BB SBB0030623-(3,4-Dichorophenoxy)benzaldehyde3-(3,4-Dichlorophenoxy)benzaldehyde 94%

3-(3,4-Dichlorophenoxy)-benzaldehydeMFCD000033543-[(3,4-dichlorophenyl)oxy]benzaldehydeSCHEMBL413263SBB003062AKOS0091585193-(3,4-Dichlorophenoxy)benzaldehyde, 94%CS-0132391

Database identifiers

CAS: 79124-76-8
PubChem CID: 157289
DTXSID: DTXSID0022303
UNII: 98S99P2ILL
EC Number: 279-069-6
Nikkaji: J307.959G

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 260

Physicochemical properties

Melting point: 103 °C · 103 °C
Boiling point: 153 °C/0.2 · 153 °C/0.2 mmHg (lit.)
Density: 1.348 g/mL · 1.348 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.619(lit.)
Flash point: 230 °F · >230 °F
form: Liquid or Low Melting Solid
color: Colorless to yellow
InChI: 1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H
InChIKey: ABQHJSHFFLAGHF-UHFFFAOYSA-N
SMILES: Clc1ccc(Oc2cccc(C=O)c2)cc1Cl
FDA UNII: 98 S99P2ILL · 98S99P2ILL
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H317-H318-H410
Precautionary statements: 273 · P273-P280-P305+P351+P338-P501
PPE: Eyeshields, Gloves
Hazard Codes: Xn,N
Risk Statements: 22 · 22-41-43-50/53
Safety Statements: 26 · 26-36/37/39-60-61
RIDADR: 3082 · UN 3082 9 / PGIII
WGK Germany: 3 · 3
HazardClass: 9 · 9
HS Code: 2913000090 · 2913000090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Sens. 1
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
ridadr: UN 3082 9 / PGIII
hs_code: 2913000090
risk_code: 22-41-43-50/53
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
hazard_code: Xn,N
safety_code: 26-36/37/39-60-61
hazard_class: 9
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H317-H318-H410
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Sens. 1
Precautionary statements: P273-P280-P305+P351+P338-P501