Basic information
- Standard SMILES
COc1cccc(C(=O)O)c1- InChIKey
XHQZJYCNDZAGLW-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734411
Names & identifiers
- Preferred name
- 3-Methoxybenzoic Acid
- IUPAC
- 3-methoxybenzoic acid
- English name
- 3-Methoxybenzoic acid
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
3-METHOXYBENZOIC ACID586-38-9m-Anisic acidm-Methoxybenzoic acidBenzoic acid, 3-methoxy-3-Anisic acidE2I36FH6QZFEMA NO. 3944NSC-9264NSC-27014DTXSID2060410CHEBI:88458
Show more names
RMA-108FEMA 3944NSC 27014AURORA 4252m-Anisc Acidm-AnisicAcid>
RefChem:94631DTXCID7042437209-574-9MFCD00002499NSC 9264EINECS 209-574-93-methoxylbenzoic acid3-methoxy benzoic acid
Database identifiers
- CAS
586-38-9- PubChem CID
- 11461
- DTXSID
DTXSID2060410- ChEMBL
CHEMBL22425- ChEBI
CHEBI:88458- UNII
- E2I36FH6QZ
- EC Number
- 209-574-9
- Nikkaji
- J6.737G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Experimental & physicochemical properties
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
Physicochemical properties
- Melting point
- 105 · 105-107 °C (lit.)
- Boiling point
- 170 · 170-172 °C/10 mmHg (lit.)
- Density
- 1.2143 · 1.2143 (rough estimate)
- refractive index
- 1.4945 · 1.4945 (estimate)
- FEMA
- 3944 · 3944 | 3-METHOXYBENZOIC ACID
- FLAVIS Number
- 8.092 · 08.092 | 3-Methoxybenzoic acid
- Flash point
- 170 · 170-172°C/10mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 95 % · 95% ethanol: soluble50mg/mL, clear, colorless to faintly yellow
- form
- Powder
- pka
- 4.1 · 4.10(at 25℃)
- color
- Off-white to slightly yellow-beige
- biological source
- synthetic
- Water Solubility
- 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 DataBase Reference
- 586 · 586-38-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-METHOXYBENZOIC ACID
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 I36FH6QZ · E2I36FH6QZ
- NIST Chemistry Reference
- 3 · Benzoic acid, 3-methoxy-(586-38-9)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-methoxy- (586-38-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22-20/21/22
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- RTECS
- 4375000 · BZ4375000
- F
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29189090 · 29189090
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 250 mg/kg · LDLo ipr-mus: 250 mg/kg CBCCT* 6,144,54
Safety & regulation
GHS classification
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.
Hazard information
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%)
Regulatory information
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
Safety data
- F
- 3
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BZ4375000
- hs_code
- 29189090
- Toxicity
- LDLo ipr-mus: 250 mg/kg CBCCT* 6,144,54
- risk_code
- 36/37/38-22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
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
Applications
Uses3-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
General Description3-Methoxybenzoic acid is an important intermediate in the synthesis of natural products.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-methoxybenzoic acid is a methoxybenzoic acid that is benzoic acid substituted by a methoxy group at position 3. It has a role as a flavouring agent and a human urinary metabolite. It is functionally related to a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-methoxybenzoate.
Related reactions
120 records
Linked notes
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