Basic information
- CAS
87524-66-1- Standard SMILES
COC(=O)Cc1ccc(C(=O)O)cc1- InChIKey
LUFHLJPQDOKZKU-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- 4-(2-Methoxy-2-oxoethyl)benzoic acid
- IUPAC
- 4-(2-methoxy-2-oxoethyl)benzoic acid
- English name
- 4-(2-methoxy-2-oxoethyl)benzoic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.19
Names & synonyms
4-(2-methoxy-2-oxoethyl)benzoic acid87524-66-1RefChem:512564824-080-9MFCD18782075Benzeneacetic acid, 4-carboxy-, a-methyl ester4-(2-methoxy-2-oxo-ethyl)benzoic acidSCHEMBL4799794-Methoxycarbonylmethyl-benzoic acid4-(2-methoxy-2-oxoethyl)benzoicacidAKOS0063703644-((methoxycarbonyl) methyl)benzoic acid
Show more names
Benzeneacetic acid, 4-carboxy-, 1-Methyl ester
DS-116784-[2-(Methyloxy)-2-oxoethyl]benzoic acidCS-01054644-Carboxy-benzeneacetic acid methyl esterFT-0705100FT-0719149LUFHLJPQDOKZKU-UHFFFAOYSA-NMDA52466
Database identifiers
- CAS
87524-66-1- PubChem CID
- 13816144
- EC Number
- 824-080-9
- Nikkaji
- J1.394.577B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 136 °C · 136 °C
- Boiling point
- 331 · 331.0±25.0 °C(Predicted)
- Density
- 1.254 · 1.254±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.16 · 4.16±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers37 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
Advanced chemblocks inc650-6922368 650-6922368;650-6922368 · [email protected]
武汉代为医药科技有限公司027-65318838 13646286950 · [email protected]
宁波智锐新材料有限公司0574-87487840-805 15888368997
Related reactions
12 records
Compound notes
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