CAS 2174-64-3 Flamenol (HCID 71648)

Overview

Flamenol is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a monomethoxybenzene and a member of resorcinols. It is functionally related to a phloroglucinol.

Names & identifiers

Preferred name: Flamenol
IUPAC: 5-methoxybenzene-1,3-diol
English name: 3,5-Dihydroxyanisole hydrate
Molecular formula: C7H8O3
Molecular weight: 140.14

Names & synonyms

5-Methoxyresorcinol2174-64-3Flamenol3,5-DihydroxyanisolePhloroglucinol monomethyl etherFlamenolumDTXSID4046525CHEBI:1368066201E0JIF3DTXCID2026525RefChem:599267218-532-9

Show more names

Flamenol,≥95%5-Methoxyxylenol5-Methoxyresorcin3-Methoxyresorcinol5-Methoxyresorcinol>5-METHOXYRESORCINOL 97%

5-methoxybenzene-1,3-diol3-hydroxy-5-methoxyphenolMFCD000022851,3-Benzenediol, 5-methoxy-5-Methoxy-benzene-1,3-diol3,5-DIHYDROXYANISOLE HYDRATEMONO-O-METHYLPHLOROGLUCINOLAC-5487

Database identifiers

CAS: 2174-64-3
PubChem CID: 71648
DTXSID: DTXSID4046525
ChEMBL: CHEMBL1738712
ChEBI: CHEBI:136806
UNII: 6201E0JIF3
EC Number: 218-532-9
Nikkaji: J7.348B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 95

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Collision Cross Section124.44 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 78 · 78-80 °C(lit.)
Boiling point: 188 · 188-189 °C12 mm Hg(lit.)
Density: 1.27 · 1.270
refractive index: 1.4638 · 1.4638 (estimate)
Flash point: 123 ℃ · 123℃
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 9.07 · 9.07±0.10(Predicted)
form: Solid
color: Yellow
Water Solubility: Soluble in water.
BRN: 1423578 · 1423578
InChI: InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
InChIKey: HDVRLUFGYQYLFJ-UHFFFAOYSA-N
SMILES: C1(O)=CC(OC)=CC(O)=C1
LogP: 0.91 · 0.910 (est)
CAS DataBase Reference: 2174 · 2174-64-3(CAS DataBase Reference)
FDA UNII: 6201 E0JIF3 · 6201E0JIF3
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HS Code: 2909500090 · 2909500090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2909500090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses5-Methoxyresorcinol was used in synthesis of isorobustin, substituted linear and angular benzofurocoumarins.

General DescriptionKinetics of the aroxyl radical-scavenging action of 5-methoxyresorcinol has been investigated. The kinetics of reaction of 5,7-diisopropyl-tocopheroxyl radical (Toc) with 5-methoxyresorcinol has been measured by stopped-flow spectrophotometer.

Upstream & downstream products

Downstream products

Resorcinol

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Flamenol is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a member of resorcinols and a monomethoxybenzene. It is functionally related to a phloroglucinol.