Basic information
- CAS
145361-91-7- Standard SMILES
COc1cc(C=O)ccc1OC(=O)OC(C)(C)C- InChIKey
QHWDRZQSXVKLON-UHFFFAOYSA-N- Molecular formula
- C13H16O5
- Average molar mass
- 252.26 g/mol
- Monoisotopic mass
- 252.09977361
Names & identifiers
- Preferred name
- O-T-Boc-Vanillin
- IUPAC
- tert-butyl (4-formyl-2-methoxyphenyl) carbonate
- English name
- TERT-BUTYL 4-FORMYL-2-METHOXYPHENYL CARB ONATE, 99
- Molecular formula
- C13H16O5
- Molecular weight
- 252.26
Names & synonyms
145361-91-7O-T-Boc-VanillinDTXSID90350844RefChem:366542DTXCID30301911tert-butyl 4-formyl-2-methoxyphenyl carbonateMFCD00191879tert-butyl (4-formyl-2-methoxyphenyl) carbonateTERT-BUTYL 4-FORMYL-2-METHOXYPHENYL CARB ONATE, 99Carbonic acid, 1,1-dimethylethyl 4-formyl-2-methoxyphenyl esterSCHEMBL4703425AKOS005174708
Show more names
Carbonic acid,1,1-dimethylethyl 4-formyl-2-methoxyphenyl ester
DB-257016tert-butyl4-formyl-2-methoxyphenylcarbonateCS-0214942EN300-20651F639701tert-butyl (4-formyl-2-methoxy-phenyl) carbonateZ104479478
Database identifiers
- CAS
145361-91-7- PubChem CID
- 688239
- DTXSID
DTXSID90350844- EC Number
- 991-367-4
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 89 · 89-91 °C(lit.)
- Boiling point
- 377.1 · 377.1±42.0 °C(Predicted)
- Density
- 1.153 · 1.153±0.06 g/cm3(Predicted)
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
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)
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%)
Safety data
- wgk
- 3
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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