CAS
956003-79-5 Purity
96%
956003-79-5 Purity
96%
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2-Bromo-isophthalic acid monomethyl ester
CAS
957227-92-8
Catalog Number
ACM957227928
Category
Bromine Series
Molecular Weight
259.053480 [g/mol]
Molecular Formula
C9H7BrO4
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Specification
Synonyms
2-bromo-isophthalic acid monomethyl ester, KB-229188, FT-0690071, 957227-92-8
IUPAC Name
2-bromo-3-methoxycarbonylbenzoic acid
Canonical SMILES
COC(=O)C1=CC=CC(=C1Br)C(=O)O
InChI Key
SXKVNQHLHKDJJF-UHFFFAOYSA-N
Exact Mass
257.95300
H-Bond Acceptor
4
H-Bond Donor
1
What is the molecular formula of 2-Bromo-isophthalic acid monomethyl ester?
The molecular formula is C9H7BrO4.
What is the molecular weight of 2-Bromo-isophthalic acid monomethyl ester?
The molecular weight is 259.05 g/mol.
What is the IUPAC name of 2-Bromo-isophthalic acid monomethyl ester?
The IUPAC name is 2-bromo-3-methoxycarbonylbenzoic acid.
What is the InChI of 2-Bromo-isophthalic acid monomethyl ester?
The InChI is InChI=1S/C9H7BrO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,1H3,(H,11,12).
What is the InChIKey of 2-Bromo-isophthalic acid monomethyl ester?
The InChIKey is SXKVNQHLHKDJJF-UHFFFAOYSA-N.
What is the canonical SMILES of 2-Bromo-isophthalic acid monomethyl ester?
The canonical SMILES is COC(=O)C1=CC=CC(=C1Br)C(=O)O.
What is the XLogP3 value of 2-Bromo-isophthalic acid monomethyl ester?
The XLogP3 value is 1.8.
How many hydrogen bond donor counts does 2-Bromo-isophthalic acid monomethyl ester have?
It has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does 2-Bromo-isophthalic acid monomethyl ester have?
It has 4 hydrogen bond acceptor counts.
How many rotatable bond counts does 2-Bromo-isophthalic acid monomethyl ester have?
It has 3 rotatable bond counts.
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