Basic information
- CAS
3695-24-7- Standard SMILES
COc1ccc(C(O)C(=O)O)cc1O- InChIKey
PXMUSCHKJYFZFD-UHFFFAOYSA-N- Molecular formula
- C9H10O5
- Average molar mass
- 198.17 g/mol
- Monoisotopic mass
- 198.05282342
Names & identifiers
- Preferred name
- 2-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid
- IUPAC
- 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid
- English name
- DL-4-Hydroxy-3-methoxymandelic acid
- Molecular formula
- C9H10O5
- Molecular weight
- 198.17
Names & synonyms
3695-24-72-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acidEINECS 223-017-7RefChem:473050223-017-73-Hydroxy-4-methoxymandelic acidHydroxy(3-hydroxy-4-methoxyphenyl)acetic aciddl-3-Hydroxy-4-methoxymandelic acidOprea1_658039SCHEMBL3529602-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)acetic acidSCHEMBL10085812
Show more names
ISOVANILLYLMANDELIC ACIDiso-VMAVANILMANDELIC ACIDVANILLOMANDELIC ACIDVANILLYLMANDELIC ACIDAdrenaline Impurity 17Isovanilmandelic acid.Adrenaline Impurity 404-METHOXY-3-HYDROXYMANDELIC ACID
DTXSID70914009PXMUSCHKJYFZFD-UHFFFAOYSA-N3-hydroxy-4-methoxy-mandelic acidSTL570290AKOS003382259AKOS016845795FH59086SB84958
Database identifiers
- CAS
3695-24-7- PubChem CID
- 107153
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 132 · 132-134 °C (dec.)(lit.)
- Boiling point
- 255.48 °C · 255.48°C (rough estimate)
- Density
- 1.2539 · 1.2539 (rough estimate)
- refractive index
- 1.457 · 1.4570 (estimate)
- FEMA
- 4660 · 4660 | HYDROXY(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 2 O: · H2O: ~50 mg/mL
- pka
- 3.35 · 3.35±0.10(Predicted)
- form
- powder
- color
- white to off-white
- Stability
- Hygroscopic
- CAS DataBase Reference
- 3695 · 3695-24-7(CAS DataBase Reference)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 8-10-23
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesA metabolite of catecholamines.
Suppliers29 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州市华阳科技有限公司+8615250961469 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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