4-Formyl-3-hydroxybenzoic acid

HCID 317508

Notes Reactions

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Basic information

CAS: 619-12-5
Standard SMILES: O=Cc1ccc(C(=O)O)cc1O
InChIKey: FDDHFCWYCKQKGY-UHFFFAOYSA-N
Molecular formula: C8H6O4
Average molar mass: 166.13 g/mol
Monoisotopic mass: 166.02660867

Names & identifiers

Preferred name: 4-Formyl-3-hydroxybenzoic acid
IUPAC: 4-formyl-3-hydroxybenzoic acid
English name: 4-FORMYL-3-HYDROXYBENZOIC ACID
Molecular formula: C8H6O4
Molecular weight: 166.13

Names & synonyms

4-Formyl-3-hydroxybenzoic acid619-12-5DTXSID90312083RefChem:99056DTXCID30263207627-346-0MFCD05865188Benzoic acid, 4-formyl-3-hydroxy-4-Formyl-3-hydroxybenzoicacidSCHEMBL850871B2G99FL7M44-Formyl 3-hydroxybenzoic acid

Show more names

4-CARBOXYSALICYALDEHYDE3-Hydroxy-4-formylbenzoic acid4-Formyl-3-hydroxybenzoic acid 97%3-hydroxy-4-methanoyl-benzoic acid

GEO-01436NSC-249767TS-7250SY010280TEREPHTHALALDEHYDIC ACID, 3-HYDROXY-Z12553654294-methanoyl-3-oxidanyl-benzoic acidNSC249767

Database identifiers

CAS: 619-12-5
PubChem CID: 317508
DTXSID: DTXSID90312083
UNII: B2G99FL7M4
EC Number: 627-346-0
Nikkaji: J95.031I

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 235 · 235-240 °C (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.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 3.66 · 3.66±0.10(Predicted)
Appearance: White to light brown Solid
InChI: InChI=1S/C8H6O4/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-4,10H,(H,11,12)
InChIKey: FDDHFCWYCKQKGY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C=O)C(O)=C1
FDA UNII: 2 G99FL7M4 · B2G99FL7M4
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H317-H319
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/38-43
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
HS Code: 2918999090 · 2918999090
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 · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 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

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 2
hs_code: 2918999090
risk_code: 22-36/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
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: P280-P301+P312+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Formyl-3-hydroxybenzoic acid can be used as a reactant to prepare: A pH-sensitive fluorescent probe 4,4′-(hydrazine-1,2-diylidene bis(methanylylidene)) bis(3-hydroxybenzoic acid (HDBB) by one-step condensation reaction with hydrazine.2-Oxo-2H-1-benzopyran-3,7-dicarboxylic acid by condensation reaction with diethyl malonate. Schiff base ligands for the preparation of stable and functional Schiff base metal complexes.