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Molecule
ID:69963
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₄Cl₂O
Molecular Mass
175.01206
Exact Mass
173.96392011
Charge
0
InChI
InChI=1S/C7H4Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
InChIKey
BUXHYMZMVMNDMG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)ccc1Cl
Isomeric Smiles
C(=O)c1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8938375
LogD (pH = 7.4)
2.8938375
Log P
2.8938375
Molar Refractivity
42.2516
Polarizability
16.027586
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC name
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Synonyms
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IUPAC Traditional name
Registration numbers
Properties
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Safety Information
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Product Information
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Physical Property
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR10904
Sigma Aldrich
523917
Chemik
CHB19300
Matrix Scientific
075477
Enamine
EN300-57016
Bide Pharmatech
BD34447
Alfa Aesar
A13525
A&J Pharmtech
AJA-O3409
Academic Data
PubChem
80702
Names and Identifiers
IUPAC name
2,5-dichlorobenzaldehyde
Synonyms
2,5-Dichlorobenzaldehyde
2,5-Dichlorobenzaldehyde
2,5-二氯苯甲醛
IUPAC Traditional name
2,5-dichloro-benzaldehyde
Registration numbers
EC Number
228-832-1
CAS Number
6361-23-5
Beilstein Number
1635476
MDL Number
MFCD00156140
PubChem SID
24874379
162035688
PubChem CID
80702
Molecule Details
Sigma Aldrich
523917
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
CAS Number
•
Beilstein Number
•
MDL Number
•
PubChem SID
•
PubChem CID
Properties
Safety Information
Storage Warning
IRRITANT
Source
Irritant/Air Sensitive/Store under Argon
Source
Air Sensitive
Source
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
Safety Statements
26
-
36
Source
26
-
36/37/39
-
45
Source
German water hazard class
3
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P260
-
P303+P361+P353
-
P305+P351+P338
-
P301+P330+P331
-
P405
-P501A
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H314
-
H318
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Signal Word
Warning
Source
Risk Statements
36/37/38
Source
34
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
European Hazard Symbols
Irritant (Xi)
Source
Corrosive (C)
UN Number
UN1759
Source
Packing Group
III
Source
Hazard Class
8
Source
Product Information
Purity
95+%
Source
96%
Source
95%
Source
98%
Source
97%
Source
Linear Formula
Cl2C6H3CHO
Source
Physical Property
Melting Point
53-58°C
Source
54-57 °C(lit.)
Source
53-58°C
Source
Flash Point
>110°C
Source
230 °F
Source
110 °C
Source
>110°C(230°F)
Source
231-233°C
Source
231-233°C
Source
3.087
Source
Source
Source
Boiling Point
Hydrophobicity(logP)
Irritant (Xi)
Corrosive (C)