Basic information
- CAS
877171-11-4- Standard SMILES
C[C@H](C(=O)O)c1ccc2c(c1)OCO2- InChIKey
VUNWUTPFVAAMOC-LURJTMIESA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- (2S)-2-(1,3-dioxaindan-5-yl)propanoic acid
- IUPAC
- (2S)-2-(1,3-benzodioxol-5-yl)propanoic acid
- English name
- (S)-2-(benzo[d][1,3]dioxol-5-yl)propanoic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
877171-11-4(2S)-2-(1,3-dioxaindan-5-yl)propanoic acidRefChem:398082899-899-8(S)-2-(benzo[d][1,3]dioxol-5-yl)propanoic acid1,3-Benzodioxole-5-acetic acid, alpha-methyl-, (alphaS)-(2S)-2-(1,3-benzodioxol-5-yl)propanoic acidstarbld0029475EN300-17250641,3-Benzodioxole-5-acetic acid, α-methyl-, (αS)-
Database identifiers
- CAS
877171-11-4- PubChem CID
- 11629757
- EC Number
- 899-899-8
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 333.4 · 333.4±31.0 °C(Predicted)
- Density
- 1.336 · 1.336±0.06 g/cm3(Predicted)
- pka
- 4.32 · 4.32±0.10(Predicted)
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]
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%)
Chemistry & industry
Suppliers2 total
A2B Chem LLC[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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