CAS
41492-05-1 Purity
99%+
41492-05-1 Purity
99%+
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Methyl 3,5-dibromo-4-hydroxybenzoate
CAS
41727-47-3
Catalog Number
ACM41727473
Category
Bromine Series
Molecular Weight
309.94
Molecular Formula
C8H6Br2O3
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Specification
Synonyms
411981_ALDRICH, IFLab1_001630, ZINC00135680, Methyl 3,5-dibromo-4-hydroxybenzoate, EINECS 255-521-8, CID726975, A0568/0026186, 41727-47-3, InChI=1/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H
IUPAC Name
methyl 3,5-dibromo-4-hydroxybenzoate
Canonical SMILES
COC(=O)C1=CC(=C(C(=C1)Br)O)Br
InChI Key
NVGJGYZKXBLIKY-UHFFFAOYSA-N
Boiling Point
297.2ºC at 760 mmHg
Melting Point
122ºC
Flash Point
133.5ºC
Density
1.96 g/cm³
Appearance
white powder
EC Number
255-521-8
Exact Mass
307.86800
Hazard Statements
Xi: Irritant;
H-Bond Acceptor
3
H-Bond Donor
1
Safety Description
S24/25
WGK Germany
3
What is the IUPAC name of the compound?
The IUPAC name of the compound is methyl 3,5-dibromo-4-hydroxybenzoate.
What is the molecular formula of the compound?
The molecular formula of the compound is C8H6Br2O3.
What is the molecular weight of the compound?
The molecular weight of the compound is 309.94 g/mol.
What is the CAS number of the compound?
The CAS number of the compound is 41727-47-3.
What is the InChIKey of the compound?
The InChIKey of the compound is NVGJGYZKXBLIKY-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has one hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has three hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has two rotatable bond counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 46.5Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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