Basic information
- CAS
616-76-2- Standard SMILES
O=Cc1ccc(O)c(C(=O)O)c1- InChIKey
UTCFOFWMEPQCSR-UHFFFAOYSA-N- Molecular formula
- C8H6O4
- Average molar mass
- 166.13 g/mol
- Monoisotopic mass
- 166.02660867
Names & identifiers
- Preferred name
- 5-Formylsalicylic acid
- IUPAC
- 5-formyl-2-hydroxybenzoic acid
- English name
- 5-Formylsalicylic acid
- Molecular formula
- C8H6O4
- Molecular weight
- 166.13
Names & synonyms
5-Formylsalicylic acid616-76-223V3W745T8CHEBI:137371NSC-15046NSC-16527DTXSID60210608RefChem:102688DTXCID50133099210-492-05-Formyl-2-hydroxybenzoic acid2-Hydroxy-5-formylbenzoic acid
Show more names
5-FormylsalicylicAcid>5-FORMYLSALICYLIC ACID 97%5-formyl-2-hydroxybenzoate5-Formylsalicylic acid,97%5-Formylsalicylic acid ,98%6-Hydroxyisophthalaldehydic acid
Benzoic acid, 5-formyl-2-hydroxy-MFCD000069455-formyl-2-hydroxy-benzoic acidEINECS 210-492-0CHEMBL2292403-carboxy-4-hydroxybenzaldehydeUNII-23V3W745T85-Formyl-2-hydroxybenzoic acid #
Database identifiers
- CAS
616-76-2- PubChem CID
- 69226
- DTXSID
DTXSID60210608- ChEMBL
CHEMBL229240- ChEBI
CHEBI:137371- UNII
- 23V3W745T8
- EC Number
- 210-492-0
- Nikkaji
- J62.828J
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 250 °C · 250 °C (dec.) (lit.)
- Boiling point
- 214.32 °C · 214.32°C (rough estimate)
- Density
- 1.2208 · 1.2208 (rough estimate)
- refractive index
- 1.4611 · 1.4611 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- powder
- pka
- 2.67 · 2.67±0.10(Predicted)
- color
- brownish-yellow
- BRN
- 2640881 · 2640881
- Stability
- Hygroscopic
- InChI
- InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
- InChIKey
- UTCFOFWMEPQCSR-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(C=O)=CC=C1O
- CAS DataBase Reference
- 616 · 616-76-2(CAS DataBase Reference)
- FDA UNII
- 23 V3W745T8 · 23V3W745T8
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H319
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (20%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 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 (20%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (20%)；Eye Irrit. 2 (100%)；STOT SE 3 (60%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesSynthetic Polymer MALDI Matrix Compounds
Applications
Uses5-Formylsalicylic Acid is used as a selective phase for the extraction of iron(III) in silica gel. It is also used in preparation of styrylquinolines as potent HIV-1 integrase inhibitors that block HIV-1 replication in CEM cells.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
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T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
张家港博迈化学有限公司15601563028
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韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
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成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
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上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
江苏倍达医药科技有限公司0512-63009836 18994340901 · [email protected]
Additional notes
DefinitionChEBI: 5-formylsalicylic acid is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It is functionally related to a salicylic acid.
Related reactions
41 records
Compound notes
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