Basic information
- CAS
93116-99-5- Standard SMILES
COC(=O)c1cc(I)cc(C(=O)O)c1- InChIKey
NDJVBDKXAJSYFV-UHFFFAOYSA-N- Molecular formula
- C9H7IO4
- Average molar mass
- 306.05 g/mol
- Monoisotopic mass
- 305.9389067
Names & identifiers
- Preferred name
- 3-Iodo-5-(methoxycarbonyl)benzoic acid
- IUPAC
- 3-iodo-5-methoxycarbonylbenzoic acid
- English name
- 5-IODO-MONO-METHYL ISOPHTHALATE
- Molecular formula
- C9H7IO4
- Molecular weight
- 306.05
Names & synonyms
3-Iodo-5-(methoxycarbonyl)benzoic acid93116-99-55-Iodo-mono-methyl isophthalate3-iodo-5-methoxycarbonylbenzoic acidMFCD09029574C9H7IO43-Iodo-5-(methoxycarbonyl}benzoic acid5-Iodo-isophthalic acid monomethyl esterAR31071,3-Benzenedicarboxylic acid, 5-iodo-, 1-methyl esterMethyl 5-iodoisophthalateSCHEMBL3354749
Show more names
3-(Methoxycarbonyl)-5-iodobenzoic acid
SCHEMBL30530249DTXSID90578788NDJVBDKXAJSYFV-UHFFFAOYSA-N3-methoxycarbonyl-5-iodobenzoic acid5-methoxycarbonyl-3-iodobenzoic acid3-iodo-5-methoxycarbonyl-benzoic acidAKOS005216366AB49271
Database identifiers
- CAS
93116-99-5- PubChem CID
- 15840391
- DTXSID
DTXSID90578788
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 211 · 211-214℃
- Boiling point
- 427 · 427.0±40.0 °C(Predicted)
- Density
- 1.89 · 1.890
- storage temp.
- 2 · 2-8°C
- pka
- 3.48 · 3.48±0.10(Predicted)
- Appearance
- White to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers18 total
上海康恩博医药科技有限公司17510465506 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海丰臣化工有限公司+86 (21) 13764690794 657056093 · [email protected]
Shanghai Witofly Chemical Co.,Ltd[email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
苏州施亚生物科技有限公司0512-0512-52358471 17715136450 · [email protected]
南京凯姆铂医药科技有限公司025-66162170
济南知行医药科技有限公司13853152953 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
上海雷祺生物科技有限公司18621609968 · [email protected]
海蔚化学86-21-51086038 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海肯恩化学科技有限公司13701870891; 02152215958 · [email protected]
南通韦恩迪医药科技有限公司18071612016 · [email protected]
常州英飒医药科技有限公司15151934985 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
40 records
Compound notes
Loading…