Basic information
- CAS
96606-95-0- Standard SMILES
O=C(O)CCc1ccccc1I- InChIKey
POJTZKMVSQVKNR-UHFFFAOYSA-N- Molecular formula
- C9H9IO2
- Average molar mass
- 276.07 g/mol
- Monoisotopic mass
- 275.96473
Names & identifiers
- Preferred name
- 3-(2-iodophenyl)propanoic Acid
- IUPAC
- 3-(2-iodophenyl)propanoic acid
- English name
- 3-(2-Iodophenyl)propionic acid
- Molecular formula
- C9H9IO2
- Molecular weight
- 276.07
Names & synonyms
3-(2-iodophenyl)propanoic Acid96606-95-0DTXSID50371515RefChem:273750DTXCID703225493-(2-IODOPHENYL)PROPIONIC ACIDBenzenepropanoic acid, 2-iodo-2-Iodo-benzenepropanoic acidMFCD00040789SCHEMBL43360973-(2-Iodo-phenyl)-propionic acidWDA60695
Show more names
3-(2-Iodphenyl)propionsSre2-Iodophenylpropionic acid2-Iodobenzenepropanoic acid3-(2-lodophenyl)propionic acid
AKOS0052168493-(2-Iodophenyl)propanoicacid3-(2'-Iodophenyl)propionic acid2-iodobenzenepropionic acidSCHEMBL30403428SBB068273DS-5647MB00406
Database identifiers
- CAS
96606-95-0- PubChem CID
- 2736667
- DTXSID
DTXSID50371515- EC Number
- 688-559-2
- Nikkaji
- J3.176.075E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
LogP2.47
Physicochemical properties
- Melting point
- 86 · 86-88°C
- Boiling point
- 354 ℃ · 354℃
- Density
- 1.775 · 1.775
- Flash point
- 168 ℃ · 168℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C9H9IO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
- InChIKey
- POJTZKMVSQVKNR-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1ccccc1I
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2918999090
- risk_code
- 22-37/38-41-52/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-39-61
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers38 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
上海昊锐医药生物科技有限公司021-58388037;21-58388037 13472507714 · [email protected]
南京友杰医药科技有限公司18860950986 · [email protected]
Related reactions
4 records
Compound notes
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