COC(=O)C1=C(C=CC=C1I)CBr
CAS: 861840-51-9
Name: methyl 2-(bromomethyl)-6-iodobenzoate
SMILES: COC(=O)C1=C(C=CC=C1I)CBr

Molecular Processing

Molecular formula
C9H8BrIO2
Molecular weight
354.97
Exact mass
353.8752
XLogP
2.97
TPSA
26.3
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
2
Heavy atoms
13
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
0.222
Molar refractivity
63.13

Supplementary Information

InChIKey: DTOLJTTUAHSMQR-UHFFFAOYSA-N
Synonyme
methyl 2-(bromomethyl)-6-iodobenzoate861840-51-9Benzoic acid, 2-(bromomethyl)-6-iodo-, methyl esterMFCD20529140Methyl 2-(bromomethyl)-6-iodo-benzoatemethyl2-(bromomethyl)-6-iodobenzoatemethyl 6-bromomethyl-2-iodobenzoateSCHEMBL1091533DTXSID00460706DTOLJTTUAHSMQR-UHFFFAOYSA-NAKOS015851478AS-36598SY242347DB-320070CS-00618152-bromomethyl-6-iodo-benzoic acid methyl esterF499616
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