Basic information
- CAS
14452-30-3- Standard SMILES
CC(=O)c1cccc(I)c1- InChIKey
IWLHOUBDKCKJJQ-UHFFFAOYSA-N- Molecular formula
- C8H7IO
- Average molar mass
- 246.04 g/mol
- Monoisotopic mass
- 245.95416284
Names & identifiers
- Preferred name
- Ethanone, 1-(3-iodophenyl)-
- IUPAC
- 1-(3-iodophenyl)ethanone
- English name
- 3'-IODOACETOPHENONE
- Molecular formula
- C8H7IO
- Molecular weight
- 246.05
Names & synonyms
14452-30-33'-Iodoacetophenone3-IodoacetophenoneEthanone, 1-(3-iodophenyl)-DTXSID5065770RefChem:592472DTXCID7034703627-958-81-(3-Iodophenyl)ethanone1-(3-iodophenyl)ethan-1-oneMFCD000602831-(3-iodo-phenyl)-ethanone
Show more names
3'-IODOACETOPHE3'-IODOACETOPHE3-iodobenzenethylone3-Acetyl-1-iodobenzene3''-IODOACETOPHENONE 99%1-(3-iodophenyl)-ethanon
3'-iodo acetophenone1-(3-Iodophenyl)ethanone; 3-Acetyl-1-iodobenzene; m-Iodoacetophenone; 1-(3-Iodophenyl)-ethanone;3-iodo acetophenone3''-Iodoacetophenone3'-Iodoacetophenone, 97%1-(3-Iodophenyl)ethanone #SCHEMBL172793SCHEMBL2093436
Database identifiers
- CAS
14452-30-3- PubChem CID
- 84449
- DTXSID
DTXSID5065770- EC Number
- 627-958-8
- Nikkaji
- J421.918J
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 133
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 25 °C · 25 °C
- Boiling point
- 98 °C · 98°C 1mm
- Density
- 1.767 g/mL · 1.767 g/mL at 25 °C
- refractive index
- 1.6247 · n/D 1.6247
- Flash point
- 110 °C · 110 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Orange
- Specific Gravity
- 1.78 · 1.78
- InChI
- 1S/C8H7IO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
- InChIKey
- IWLHOUBDKCKJJQ-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cccc(I)c1
- CAS DataBase Reference
- 14452 · 14452-30-3(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · Ethanone, 1-(3-iodophenyl)- (14452-30-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 280 · P280-P301+P312+P330-P305+P351+P338+P310
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,C,Xn
- Risk Statements
- 36 · 36/37/38-41-22
- Safety Statements
- 26 · 26-36/37/39-39-24/25-22
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 2914790090 · 2914790090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2914790090
- risk_code
- 36/37/38-41-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,C,Xn
- safety_code
- 26-36/37/39-39-24/25-22
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanone, 1-(3-iodophenyl)-: INACTIVE
Applications
Uses3''-Iodoacetophenone is a reagent used in the synthesis of sulfonamide derivative containing dihydropyrazole moieties as an inhibitor of MMP-2/MMP-9.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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Related reactions
7 records
Compound notes
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