Basic information
- CAS
36150-22-8- Standard SMILES
OCC(O)Cc1ccc2c(c1)OCO2- InChIKey
FYDVPEVHFUBOJG-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Overview
3-(1,3-benzodioxol-5-yl)propane-1,2-diol is a member of benzodioxoles.
Names & identifiers
- Preferred name
- 2',3'-Dihydro-2',3'-dihydroxysafrole
- IUPAC
- 3-(1,3-benzodioxol-5-yl)propane-1,2-diol
- English name
- Safrolglycol
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
SAFROLGLYCOL7154-01-01,2-Propanediol, 3-(1,3-benzodioxol-5-yl)-2',3'-Dihydro-2',3'-dihydroxysafroleXMZ4MID08BNSC-43297RefChem:9352353-(1,3-benzodioxol-5-yl)propane-1,2-diol3-(1,3-benzodioxol-5-yl)-1,2-propanediol(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol3-(Benzo[d][1,3]dioxol-5-yl)propane-1,2-diolUNII-XMZ4MID08B
Show more names
3-(3,4-Methylenedioxyphenyl)-1,2-propanediolSafrolglycol/2'3'-Dihydro-2'3'-dihydroxysafrole
3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diolNSC43297NSC 43297Spectrum_000901SpecPlus_000090AI3-20686Spectrum2_000683Spectrum3_000113
Database identifiers
- CAS
36150-22-8、7154-01-0- PubChem CID
- 97807
- ChEMBL
CHEMBL1527944- ChEBI
CHEBI:91667- UNII
- XMZ4MID08B
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
Melting Point79 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 69 °C · 69 °C
- Boiling point
- 176 °C · 176 °C(Press: 0.15 Torr)
- Density
- 1.35 · 1.350±0.06 g/cm3(Predicted)
- pka
- 14.12 · 14.12±0.20(Predicted)
- FDA UNII
- 4 MID08B · XMZ4MID08B
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers10 total
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
雷丁科技0510-85629785 18013409632 · [email protected]
上海佰世凯生物科技有限公司021-20908456 · [email protected]
上海禾午生物科技有限公司021-57886085 17317861055 · [email protected]
Additional notes
DefinitionChEBI: 3-(1,3-benzodioxol-5-yl)propane-1,2-diol is a member of benzodioxoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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