Basic information
- CAS
3934-84-7- Standard SMILES
COc1cc(C(=O)O)cc(O)c1O- InChIKey
KWCCUYSXAYTNKA-UHFFFAOYSA-N- Molecular formula
- C8H8O5
- Average molar mass
- 184.15 g/mol
- Monoisotopic mass
- 184.03717335
Names & identifiers
- Preferred name
- 3-O-Methylgallic acid
- IUPAC
- 3,4-dihydroxy-5-methoxybenzoic acid
- English name
- 3,4-Dihydroxy-5-methoxybenzoic acid
- Molecular formula
- C8H8O5
- Molecular weight
- 184.15
Names & synonyms
3934-84-73-O-Methylgallic acidgallic acid 3-methyl ether8JA4OZ7166Benzoic acid, 3,4-dihydroxy-5-methoxy-CHEBI:28647DTXSID10192561RefChem:911576DTXCID501150523,4-dihydroxy-5-methoxybenzoic acid3,4-Dihydroxy-5-methoxy-benzoic acid5-hydroxyvanillic acid
Show more names
3-O-METHYLGALLATERARECHEM AL BE 07023-O-methylgallicaci5-Methoxygallic acidS-Diacetyl-L-cysteine3-O-METHYL GALLIC ACIDMETHYLGALLIC ACID, 3-O-5-HYDROXYVANILLIC ACID 97%
4,5-Dihydroxy-m-anisic acidMFCD000165184,5-dihydroxy-3-methoxybenzoic acidCHEMBL5283256AKOS005256836DS-4064SY1012883-Methoxy-4,5-Bis(Oxidanyl)benzoic Acid
Database identifiers
- CAS
3934-84-7- PubChem CID
- 19829
- DTXSID
DTXSID10192561- ChEMBL
CHEMBL5283256- ChEBI
CHEBI:28647- UNII
- 8JA4OZ7166
- EC Number
- 223-512-8
- Nikkaji
- J217.773K
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 220 ℃ · 220℃
- Boiling point
- 433.7 · 433.7±45.0 °C(Predicted)
- Density
- 1.499 · 1.499±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 4.33 · 4.33±0.10(Predicted)
- color
- Off-White to Pale Brown
- Water Solubility
- 2.2 mg/mL · Water: 2.2 mg/mL (11.95 mM)
- InChI
- InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
- InChIKey
- KWCCUYSXAYTNKA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(OC)=C(O)C(O)=C1
- LogP
- 1.19 · 1.190 (est)
- CAS DataBase Reference
- 3934 · 3934-84-7(CAS DataBase Reference)
- FDA UNII
- 8 JA4OZ7166 · 8JA4OZ7166
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-36
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)
Safety data
- wgk
- WGK 3
- risk_code
- 36/37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-O-Methylgallic acid (3,4-Dihydroxy-5-methoxybenzoic acid) is an anthocyanin metabolite and has potent antioxidant capacity. 3-O-methylgallic acid inhibits Caco-2 cell proliferation with an IC50 value of 24.1 μM. 3-O-methylgallic acid also induces cell apoptosis and has anti-cancer effects[1][2][3].
Suppliers97 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
United Life Science020-82099279 18988941402 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
贵州迪大科技有限责任公司0851-8475-2296 18096062265 · [email protected]
金克隆（北京）生物技术有限公司400-910-1997 15330005590 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都麦德生科技有限公司028-82253651 18140204969 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海双福生物科技有限公司+86-021-58380978 13482386415 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
武汉多普乐生物医药有限公司+86-02787215551 19945035818 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
武汉沃格达生物科技有限公司15071299552 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
上海澄绍生物科技有限公司021-61847300 13341622919 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
Additional notes
DefinitionChEBI: A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted to the corresponding methyl ether.
Related reactions
6 records
Compound notes
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