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Basic information
- CAS
19094-48-5- Standard SMILES
O=C(O)c1cc(I)cc(I)c1- InChIKey
FHTJRJBWLBXVPO-UHFFFAOYSA-N- Molecular formula
- C7H4I2O2
- Average molar mass
- 373.91 g/mol
- Monoisotopic mass
- 373.83007
Names & identifiers
- Preferred name
- 3,5-Diiodobenzoic acid
- IUPAC
- 3,5-diiodobenzoic acid
- English name
- 3,5-Diiodobenzoic acid
- Molecular formula
- C7H4I2O2
- Molecular weight
- 373.91
Names & synonyms
3,5-Diiodobenzoic acid19094-48-5Benzoic acid, 3,5-diiodo-3,5-DiiodobenzoateS85HM69TS8NSC 149429BRN 1940697NSC-1494293-09-00-01454 (Beilstein Handbook Reference)DTXSID30172603RefChem:91554DTXCID5095094
Show more names
1,3-Diiodobenzoicacid3,5-diiodo-benzoicacitetrahydro-3-oxo-2-thiophenecarboxylicaci
630-298-33,5-Diiodo-benzoic acidMFCD004638603,5-DiiodobenzoicacidNSC149429UNII-S85HM69TS8SCHEMBL422824SCHEMBL6162283
Database identifiers
- CAS
19094-48-5- PubChem CID
- 98577
- DTXSID
DTXSID30172603- UNII
- S85HM69TS8
- EC Number
- 630-298-3
- Nikkaji
- J1.160.179K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 230 °C · >230°C
- Boiling point
- 424.2 · 424.2±35.0 °C(Predicted)
- Density
- 2.559 · 2.559±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 3.5 · 3.50±0.10(Predicted)
- Appearance
- Off-white to yellow Solid
- Sensitive
- Light Sensitive
- CAS DataBase Reference
- 19094 · 19094-48-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 85 HM69TS8 · S85HM69TS8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
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
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2916399090
- Toxicity
- mouse,LD50,intravenous,180mg/kg (180mg/kg),Journal of Organic Chemistry. Vol. 22, Pg. 1686, 1957.
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers79 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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.
Related reactions
3 records
Compound notes
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