COC1=C(C=C(C=C1)CCC(=O)O)Br
CAS: 1857-57-4
Name: 3-(3-bromo-4-methoxyphenyl)propanoic acid
SMILES: COC1=C(C=C(C=C1)CCC(=O)O)Br

Molecular Processing

Molecular formula
C10H11BrO3
Molecular weight
259.1
Exact mass
257.9892
XLogP
2.47
TPSA
46.53
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
4
Heavy atoms
14
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.3
Molar refractivity
56.65

Supplementary Information

InChIKey: MLXVZRVWVCOUBQ-UHFFFAOYSA-N
Synonyme
3-(3-bromo-4-methoxyphenyl)propanoic acid1857-57-4DTXSID40404129RefChem:491772DTXCID90354983691-893-1MFCD001847373-(3-Bromo-4-methoxyphenyl)propionic acidBenzenepropanoicacid, 3-bromo-4-methoxy-Benzenepropanoic acid, 3-bromo-4-methoxy-3-(3-bromo-4-methoxy-phenyl)propanoic AcidSCHEMBL3683765MLXVZRVWVCOUBQ-UHFFFAOYSA-NAKOS0014532093-Bromo-4-methoxybenzenepropanoic acidNCGC00338540-013-(3-bromo-4-methoxyphenyl)propanoicacidAS-67033SY168896DB-164734CS-0215881EN300-30579F52907AB01330794-02F6400953-(3-BroMo-4-Methoxyphenyl)propionic acid, 96per centZ303635158
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