Grundinformationen
- Standard-SMILES
COc1cccc(C(=O)O)c1- InChIKey
XHQZJYCNDZAGLW-UHFFFAOYSA-N- Summenformel
- C8H8O3
- Durchschnittliche Molmasse
- 152,15 g/mol
- Monoisotopische Masse
- 152,04734411
Namen und Bezeichner
- Bevorzugter Name
- 3-Methoxybenzoic Acid
- IUPAC
- 3-methoxybenzoic acid
- Lokaler Name
- m-Anissure
- Englischer Name
- 3-Methoxybenzoic acid
- Summenformel
- C8H8O3
- Molmasse
- 152.15
Namen und Synonyme
3-METHOXYBENZOIC ACID586-38-9m-Anisic acidm-Methoxybenzoic acidBenzoic acid, 3-methoxy-3-Anisic acidE2I36FH6QZFEMA NO. 3944NSC-9264NSC-27014DTXSID2060410CHEBI:88458
Weitere Namen anzeigen
RMA-108FEMA 3944NSC 27014AURORA 4252m-Anisc Acidm-AnisicAcid>
RefChem:94631DTXCID7042437209-574-9MFCD00002499NSC 9264EINECS 209-574-93-methoxylbenzoic acid3-methoxy benzoic acid
Datenbank-Bezeichner
- CAS
586-38-9- PubChem CID
- 11461
- DTXSID
DTXSID2060410- ChEMBL
CHEMBL22425- ChEBI
CHEBI:88458- UNII
- E2I36FH6QZ
- EC Number
- 209-574-9
- Nikkaji
- J6.737G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 144
Experimentelle und physikochemische Eigenschaften
LogP2.02
Solubility
soluble in boiling water, organic solvents
freely soluble (in ethanol)
Boiling Point
170.00 to 172.00 °C. @ 10.00 mm Hg
170-172 °C
Melting Point110.5 °C
Vapor Pressure0.0015 [mmHg]
Physical Description
White odorless powder; [Alfa Aesar MSDS]
Solid
white crystals, practically odourless
Kovats Retention Index
1413
1404
Physikochemische Eigenschaften
- Schmelzpunkt
- 105 · 105-107 °C (lit.)
- Siedepunkt
- 170 · 170-172 °C/10 mmHg (lit.)
- Dichte
- 1.2143 · 1.2143 (rough estimate)
- Brechungsindex
- 1.4945 · 1.4945 (estimate)
- FEMA
- 3944 · 3944 | 3-METHOXYBENZOIC ACID
- Flammpunkt
- 170 · 170-172°C/10mm
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 95 % · 95% ethanol: soluble50mg/mL, clear, colorless to faintly yellow
- Aggregatzustand
- Powder
- pka
- 4.1 · 4.10(at 25℃)
- Farbe
- Off-white to slightly yellow-beige
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 95 % · Soluble in 95% ethanol (50 mg/ml), water (2 mg/ml at 25°C) and methanol.
- JECFA Number
- 882 · 882
- BRN
- 508838 · 508838
- InChI
- 1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- XHQZJYCNDZAGLW-UHFFFAOYSA-N
- SMILES
- COc1cccc(c1)C(O)=O
- LogP
- 2.02 · 2.02
- CAS Datenbank
- 586 · 586-38-9(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Benzoic acid, 3-methoxy-(586-38-9)
- EPA chemische Informationen
- 3 · Benzoic acid, 3-methoxy- (586-38-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.；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.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LDLo (mouse) = 250 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See 2-Methoxybenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)
Regulatorische Informationen
Regulatory Information
Chemical: Benzoic acid, 3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- F
- 3
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189090
- RTECS-Nr.
- BZ4375000
- risk_code
- 36/37/38-22-20/21/22
- Toxizität
- LDLo ipr-mus: 250 mg/kg CBCCT* 6,144,54
- hazard_code
- Xi,Xn
- safety_code
- 26-36-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 3-methoxy-: ACTIVE
Anwendungen
Verwenden3-Methoxybenzoic acid is used in the synthesis and characterization of 3-methoxybenzoates of europium (III) and gadolinium (III)1. It was used in conversion of aromatic carboxylic acids into methyl esters and reduction to the corresponding primary alcohols using a sodium borohydride-THF-methanol system
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