Grundinformationen
- Standard-SMILES
O=C(O)c1cccc(O)c1- InChIKey
IJFXRHURBJZNAO-UHFFFAOYSA-N- Summenformel
- C7H6O3
- Durchschnittliche Molmasse
- 138,12 g/mol
- Monoisotopische Masse
- 138,03169405
Überblick
3-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a plant metabolite and a bacterial metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
Namen und Bezeichner
- Bevorzugter Name
- 3-Hydroxybenzoic Acid
- IUPAC
- 3-hydroxybenzoic acid
- Lokaler Name
- 3-Hydroxybenzoesure
- Englischer Name
- 3-Hydroxybenzoic acid
- Summenformel
- C7H6O3
- Molmasse
- 138.12
Namen und Synonyme
3-Hydroxybenzoic acid99-06-9M-HYDROXYBENZOIC ACIDm-Salicylic acid3-CarboxyphenolBenzoic acid, 3-hydroxy-Benzoic acid, m-hydroxy-DTXSID60216102ZFW40OJ7UCHEBI:30764NSC-55746AC PE 3HB
Weitere Namen anzeigen
3-hydroxybenzoatem-salicylicacidm-Salicylic Acim-Hydroxybenzoic
DTXCID6016103-hydroxybenzoic acid, monosodium saltRefChem:25902202-726-5m-Hba3-Hydroxy benzoic acidAcido m-idrossibenzoicometa-Hydroxybenzoic acid
Datenbank-Bezeichner
- CAS
99-06-9- PubChem CID
- 7420
- DTXSID
DTXSID6021610- ChEMBL
CHEMBL65369- ChEBI
CHEBI:30764- UNII
- 2ZFW40OJ7U
- EC Number
- 202-726-5
- Nikkaji
- J43.202D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 133
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesChemical bond
LogP1.50
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
7.25 mg/mL at 25 °C
Soluble
Soluble (in ethanol)
Melting Point202 °C
Vapor Pressure0.000158 [mmHg]
Physical Description
White or off-white powder; [Alfa Aesar MSDS]
Solid
White crystalline powder
Physikochemische Eigenschaften
- Schmelzpunkt
- 200 · 200-203 °C (lit.)
- Siedepunkt
- 213.5 °C · 213.5°C (rough estimate)
- Dichte
- 1.485 · 1.4850
- Brechungsindex
- 1.46 · 1.4600 (estimate)
- FEMA
- 4431 · 4431 | 3-HYDROXYBENZOIC ACID
- Flammpunkt
- 220 °C · 220 °C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.06 · 4.06(at 19℃)
- Aggregatzustand
- Powder
- Farbe
- White to off-white
- PH
- 3 · 3 (H2O)Aqueous solution
- Wasserlöslichkeit
- slightly soluble
- JECFA Number
- 2279 · 2279
- BRN
- 508160 · 508160
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING
- InChI
- 1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
- InChIKey
- IJFXRHURBJZNAO-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccc(O)c1
- LogP
- 1.5 · 1.50
- CAS Datenbank
- 99 · 99-06-9(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Benzoic acid, 3-hydroxy-(99-06-9)
- EPA chemische Informationen
- m-Hydroxybenzoic acid (99-06-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral]
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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 3-hydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Hydroxybenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See 4-Hydroxybenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (94%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182990
- RTECS-Nr.
- DH1924980
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 3-hydroxy-: ACTIVE
Anwendungen
Verwenden3-Hydroxybenzoic acid is used as an intermediate in the manufacture of germicides, plasticizers, preservatives, light stabiliziers, petroleum additives, pharmaceuticals, and plasticizer. It can also be used for the synthesis of azo dyes and herbicide fomesafen.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: 3-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
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