Basic information
- CAS
619-21-6- Standard SMILES
O=Cc1cccc(C(=O)O)c1- InChIKey
UHDNUPHSDMOGCR-UHFFFAOYSA-N- Molecular formula
- C8H6O3
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.03169405
Overview
3-Formylbenzoic acid is a member of benzoic acids.
Names & identifiers
- Preferred name
- 3-Carboxybenzaldehyde
- IUPAC
- 3-formylbenzoic acid
- English name
- 3-Carboxybenzaldehyde
- Molecular formula
- C8H6O3
- Molecular weight
- 150.13
Names & synonyms
3-FORMYLBENZOIC ACID3-Carboxybenzaldehyde619-21-6Benzoic acid, 3-formyl-m-Formyl benzoic acidHB95GRM95DEINECS 210-585-6DTXSID0060696FORMYL BENZOIC ACID, M-UHDNUPHSDMOGCR-UHFFFAOYSA-RefChem:499577DTXCID7043168
Show more names
3-Carboxybenzaldehyde ,97%3-formylbenzoateCHEMPACIFIC 41257RARECHEM AL BO 0010TIMTEC-BB SBB0084383-formyl-benzoicaciM-FORMYLBENZOIC ACID
210-585-6InChI=1/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)Isophthalaldehydic acid3-formyl benzoic acid3-Formyl-benzoic acidMFCD000395753-FormylbenzoicAcidm-CARBOXYBENZALDEHYDE
Database identifiers
- CAS
619-21-6- PubChem CID
- 12077
- DTXSID
DTXSID0060696- ChEMBL
CHEMBL583576- ChEBI
CHEBI:183859- UNII
- HB95GRM95D
- EC Number
- 210-585-6
- Nikkaji
- J95.029G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 165
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physicochemical properties
- Melting point
- 173 · 173-175 °C(lit.)
- Boiling point
- 231.65 °C · 231.65°C (rough estimate)
- Density
- 1.2645 · 1.2645 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in methanol (100 mg/mL) gives a clear to slightly hazy, colorless to very faintly brown.
- form
- Powder
- pka
- 3.84 · 3.84(at 25℃)
- color
- White to light yellow
- Sensitive
- Air Sensitive
- BRN
- 2206413 · 2206413
- InChI
- InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
- InChIKey
- UHDNUPHSDMOGCR-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(C=O)=C1
- CAS DataBase Reference
- 619 · 619-21-6(CAS DataBase Reference)
- FDA UNII
- 95 GRM95D · HB95GRM95D
- EPA Substance Registry System
- 3 · Benzoic acid, 3-formyl- (619-21-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29183000 · 29183000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29183000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-formyl-: ACTIVE
Applications
Uses3-Formylbenzoic acid is used in the synthesis of bicyclic cis-2-azetidinone derivatives via Ugi 4-centre 3-component reaction, porphyrin capped with a steroidal superstructure bearing convergent hydroxy groups and 3-[(4-amino-1,2-dihydro-1-oxo-2-phenyl-1,2,4-triazolo[4,3-a]quinoxalin-6-yl)amino]methyl benzoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Additional notes
DefinitionChEBI: 3-Formylbenzoic acid is a member of benzoic acids.
Related reactions
100 records
Compound notes
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