Basic information
- CAS
70918-53-5- Standard SMILES
O=C(O)[C@H]1COc2ccccc2O1- InChIKey
HMBHAQMOBKLWRX-MRVPVSSYSA-N- Molecular formula
- C9H8O4
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.04225874
Names & identifiers
- Preferred name
- (R)-1,4-Benzodioxane-2-carboxylic acid
- IUPAC
- (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
- English name
- (R)-1,4-Benzodioxane-2-carboxylic acid
- Molecular formula
- C9H8O4
- Molecular weight
- 180.16
Names & synonyms
70918-53-5(R)-1,4-Benzodioxane-2-carboxylic acidDTXSID80350737RefChem:210832DTXCID20301804634-729-6(R)-2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid(3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid(2r)-2,3-Dihydro-1,4-Benzodioxine-2-Carboxylic AcidMFCD00239407(R)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid(R)-2,3-dihydrobenzo[1,4]dioxine-2-carboxylic acid
Show more names
UNII:T9Z56HV1B0(R)-1,4-BENZODIOXAN 2-CARBOXYLIC ACID(R)-2,3-DIHYDRO-1,4-BENZODIOXIN-2-CARBOXYLIC ACID
AKOS016842394(r)-1,4-benzodioxane 2-carboxylic acid1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, (2R)-(R)-1,4-Benzodioxan-2-CarboxylicAcidSCHEMBL566636(2R)-2,3-dihydro-1,4-benzodioxin-2-carboxylic acidHMBHAQMOBKLWRX-MRVPVSSYSA-N(2r)-2,3-Dihydro-1,4-Benzodioxi
Database identifiers
- CAS
70918-53-5- PubChem CID
- 687062
- DTXSID
DTXSID80350737
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 96 · 96-99 °C
- Boiling point
- 347.2 · 347.2±41.0 °C(Predicted)
- alpha
- 83 · 83 º (c=1.5% in chloroform)
- Density
- 1.379 · 1.379±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.69 · 2.69±0.20(Predicted)
- form
- solid
- color
- Pale yellow
- optical activity
- 20 · [α]20/D +83±2°, c = 1.5% in chloroform
- BRN
- 5742837 · 5742837
- InChI
- 1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1
- InChIKey
- HMBHAQMOBKLWRX-MRVPVSSYSA-N
- SMILES
- OC(=O)[C@H]1COc2ccccc2O1
- CAS DataBase Reference
- 70918 · 70918-53-5(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2932990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses(R)-1,4-Benzodioxane-2-carboxylic acid is a chiral synthon mostly used in the preparation of doxazosin mesylate, a drug treating benign prostatic hyperplasia.
Upstream & downstream products
Upstream raw materials
Suppliers86 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
8 records
Compound notes
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