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6361-23-5 molecular structure
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2,5-dichlorobenzaldehyde

ChemBase ID: 69963
Molecular Formular: C7H4Cl2O
Molecular Mass: 175.01206
Monoisotopic Mass: 173.96392011
SMILES and InChIs

SMILES:
C(=O)c1c(ccc(c1)Cl)Cl
Canonical SMILES:
O=Cc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C7H4Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
InChIKey:
BUXHYMZMVMNDMG-UHFFFAOYSA-N

Cite this record

CBID:69963 http://www.chembase.cn/molecule-69963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dichlorobenzaldehyde
IUPAC Traditional name
2,5-dichloro-benzaldehyde
Synonyms
2,5-Dichlorobenzaldehyde
2,5-Dichlorobenzaldehyde
2,5-二氯苯甲醛
CAS Number
6361-23-5
EC Number
228-832-1
MDL Number
MFCD00156140
Beilstein Number
1635476
PubChem SID
24874379
162035688
PubChem CID
80702

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8938375  LogD (pH = 7.4) 2.8938375 
Log P 2.8938375  Molar Refractivity 42.2516 cm3
Polarizability 16.027586 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-58°C expand Show data source
53-58°C expand Show data source
54-57 °C(lit.) expand Show data source
Boiling Point
231-233°C expand Show data source
231-233°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Hydrophobicity(logP)
3.087 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H3CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523917 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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