CC1=C(C=CC(=C1)Br)C(=O)O
CAS: 68837-59-2
Name: 4-bromo-2-methylbenzoic acid
SMILES: CC1=C(C=CC(=C1)Br)C(=O)O

Molecular Processing

Molecular formula
C8H7BrO2
Molecular weight
215.05
Exact mass
213.9629
XLogP
2.46
TPSA
37.3
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
1
Heavy atoms
11
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.125
Molar refractivity
45.84

Supplementary Information

InChIKey: RVCJOGNLYVNRDN-UHFFFAOYSA-N
Synonyme
4-Bromo-2-methylbenzoic acid68837-59-2Benzoic acid, 4-bromo-2-methyl-EINECS 272-437-7DTXSID40218940NSC 243710RefChem:98093DTXCID90141431272-437-7RVCJOGNLYVNRDN-UHFFFAOYSA-N2-methyl-4-bromobenzoic acid4-BROMO-2-METHYL-BENZOIC ACID4-Bromo-o-toluic AcidMFCD00040905W689VK4N9YNSC-2437105-Bromo-2-carboxytoluene4-Bromo-2-methylbenzoicacidNSC243710Fluralaner Impurity 58methyl 4-bromobenzoic acidSCHEMBL63604bromo-2-methylbenzoic acidUNII-W689VK4N9Y2-methyl-4-bromo benzoic acid2-methyl-4-bromo-benzoic acid4-Bromo-2-methyl benzoic acidorb2940016SCHEMBL30753064CK2239
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