CAS
94109-56-5 Purity
96%
94109-56-5 Purity
96%
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4-Chloro-alpha-(2-chloroethyl)-beta,beta-dimethoxyphenethyl alcohol
CAS
94109-63-4
Catalog Number
ACM94109634
Category
Other Products
Molecular Weight
279.15964
Molecular Formula
C12H16Cl2O3
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Specification
Synonyms
EINECS 302-503-3, CID3023606, 4-Chloro-alpha-(2-chloroethyl)-beta,beta-dimethoxyphenethyl alcohol, 94109-63-4
IUPAC Name
4-chloro-1-(4-chlorophenyl)-1,1-dimethoxybutan-2-ol
Canonical SMILES
COC(C1=CC=C(C=C1)Cl)(C(CCCl)O)OC
InChI Key
SOYDQPROSDZXGA-UHFFFAOYSA-N
Boiling Point
388.3ºC at 760mmHg
Flash Point
188.6ºC
Density
1.251g/cm³
EC Number
302-503-3
Exact Mass
278.04800
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula is C12H16Cl2O3.
What is the molecular weight of the compound?
The molecular weight is 279.16 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 4-chloro-1-(4-chlorophenyl)-1,1-dimethoxybutan-2-ol.
What is the InChI of the compound?
The InChI is InChI=1S/C12H16Cl2O3/c1-16-12(17-2,11(15)7-8-13)9-3-5-10(14)6-4-9/h3-6,11,15H,7-8H2,1-2H3.
What is the InChIKey of the compound?
The InChIKey is SOYDQPROSDZXGA-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is COC(C1=CC=C(C=C1)Cl)(C(CCCl)O)OC.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 2.3.
How many rotatable bond counts does the compound have?
The compound has 6 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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94109-62-3 Purity
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94109-64-5 Purity
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94109-64-5 Purity
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