AG00H01K

93116-99-5 | 5-IODO-MONO-METHYL ISOPHTHALATE

AG00H01K

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CAS Number	93116-99-5
Catalog Number	AG00H01K(AGN-PC-056LT7)
Chemical Name	5-IODO-MONO-METHYL ISOPHTHALATE
IUPAC Name	3-iodo-5-methoxycarbonylbenzoic acid
InChI	InChI=1S/C9H7IO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
InChI Key	NDJVBDKXAJSYFV-UHFFFAOYSA-N
MDL Number	MFCD09029574
Molecular Formula	C9H7IO4
Molecular Weight	306.0539
SMILES	O=C(O)C1=CC(C(OC)=O)=CC(I)=C1
Synonyms	3-Iodo-5-(methoxycarbonyl)benzoic acid, 93116-99-5, 5-Iodo-mono-methyl isophthalate, 5-Iodo-isophthalic acid monomethyl ester, 3-Iodo-5-(methoxycarbonyl}benzoic acid, C9H7IO4, SCHEMBL3354749, 1,3-Benzenedicarboxylic acid, 5-iodo-, 1-methyl ester, CTK6I9331, DTXSID90578788, NDJVBDKXAJSYFV-UHFFFAOYSA-N, 3-iodo-5-methoxycarbonylbenzoic acid, 3-methoxycarbonyl-5-iodobenzoic acid, 5-methoxycarbonyl-3-iodobenzoic acid, ANW-46408, AR3107, MFCD09029574, ZINC14985976, AKOS005216366, AB49271, EBD2077980, FCH1327690, AJ-66488, AK-86234, AS-45525, AX8104342, BB0256817, TC-135153, BB 0256817, ST24032645, W9590, W-3529, 4-Iodobenzoic acid methyl ester, 5-IODO-MONO-METHYLISOPHTHALATE, 619-44-3,

Complexity	241
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	305.939g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	306.055g/mol
Monoisotopic Mass	305.939g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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