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Basic information
- CAS
5406-14-4- Standard SMILES
Cc1cc(C)cc(OCC(=O)O)c1- InChIKey
NIPZZANLNKBKIS-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- 3,5-Xylyloxyacetic acid
- IUPAC
- 2-(3,5-dimethylphenoxy)acetic acid
- English name
- 3,5-xylyloxyacetic acid
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
3,5-Xylyloxyacetic acidAI3-16550EINECS 226-462-5Acetic acid, (3,5-dimethylphenoxy)-DTXSID60202381NSC 5306RefChem:487120DTXCID60124872226-462-52-(3,5-dimethylphenoxy)acetic acid5406-14-4(3,5-dimethylphenoxy)acetic acid
Show more names
2-(3,5-Dimethylphenoxy)2-(3,5-dimethylphenoxy)ethanoic acid(3,5-Dimethylphenoxy)acetic acid - [D89275](3,5-dimethylphenoxy)acetic acid(SALTDATA: FREE)
(3,5-Dimethyl-phenoxy)-acetic acidMFCD000217553,5-DIMETHYLPHENOXYACETIC ACIDLVN5RHE3B8NSC-5306NSC5306Acetic acid, 2-(3,5-dimethylphenoxy)-UNII-LVN5RHE3B8
Database identifiers
- CAS
5406-14-4- PubChem CID
- 79405
- DTXSID
DTXSID60202381- ChEMBL
CHEMBL174571- UNII
- LVN5RHE3B8
- EC Number
- 226-462-5
- Nikkaji
- J217.969E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Appearance
- White to off-white Solid
- FDA UNII
- 5 RHE3B8 · LVN5RHE3B8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
- HazardClass
- IRRITANT
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 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 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 (97.5%)；Eye Irrit. 2A (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H319-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses(3,5-Dimethylphenoxy)acetic Acid is used in treating neuromuscular disorders.Also, used in preparation of Thyroid Hormone analog GC-1 via bismuth-catalyzed Friedel-Crafts-type Benzylation of Benzyl Acetate and Phenoxy Acetate.
Suppliers24 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海先诺生物科技有限公司021-50718719 13918719472
杭州噻伏新材料科技有限公司0571-86113725 15372021306 · [email protected]
郑州康弗辰医药科技有限公司18210788515; 18210788515 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
南京百安迈生物医药科技有限公司18066080842 13952020641 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
济南利恒生物科技有限公司0531-18763987518 18763987518 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
上海恬枫生物科技有限公司18717800556 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
山东明德生物技术有限公司15553348166 · [email protected]
Related reactions
18 records
Compound notes
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