Basic information
- CAS
608-80-0- Standard SMILES
Oc1c(O)c(O)c(O)c(O)c1O- InChIKey
VWPUAXALDFFXJW-UHFFFAOYSA-N- Molecular formula
- C6H6O6
- Average molar mass
- 174.11 g/mol
- Monoisotopic mass
- 174.01643791
Names & identifiers
- Preferred name
- Hexahydroxybenzene
- IUPAC
- benzene-1,2,3,4,5,6-hexol
- English name
- hexahydroxy-benzene
- Molecular formula
- C6H6O6
- Molecular weight
- 174.11
Names & synonyms
HexahydroxybenzeneBenzenehexol608-80-0Benzene, hexahydroxy-80XJ9A89E2NSC-528169DTXSID0060563RefChem:563239DTXCID9042885679-927-3benzene-1,2,3,4,5,6-hexaolbenzene-1,2,3,4,5,6-hexol
Show more names
HEXAMETHYLENEHEXANAPHTHENECYCLOHEXANE-195HEXAHYDROBENZENENAPHTHENECYCLOHEXANE-205HEXANAPHTHALENE
1,2,3,4,5,6-benzenehexolMFCD00013966benzenehexaolhexahydroxybenzolHexahydroxy-benzeneNSC 528169SCHEMBL152442UNII-80XJ9A89E2
Database identifiers
- CAS
608-80-0- PubChem CID
- 69102
- DTXSID
DTXSID0060563- UNII
- 80XJ9A89E2
- EC Number
- 679-927-3
- Nikkaji
- J94.867E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Melting point
- 4 · 4-7 °C(lit.)
- Boiling point
- 80.7 °C · 80.7 °C(lit.)
- Density
- 0.779 g/mL · 0.779 g/mL at 25 °C(lit.)
- vapor density
- 2.9 · 2.9 (vs air)
- vapor pressure
- 168.8 mm · 168.8 mm Hg ( 37.7 °C)
- refractive index
- 20 · n20/D 1.426(lit.)
- Flash point
- -1 °F · -1 °F
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- pka
- 9.17 · 9.17±0.33(Predicted)
- form
- powder to crystal
- color
- White to Gray to Brown
- InChI
- InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H
- InChIKey
- VWPUAXALDFFXJW-UHFFFAOYSA-N
- SMILES
- C1(O)=C(O)C(O)=C(O)C(O)=C1O
- CAS DataBase Reference
- 608 · 608-80-0(CAS DataBase Reference)
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- F
- 3-10
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GU6300000
- ridadr
- UN 1145 3/PG 2
- hs_code
- 2907.29.0500
- risk_code
- 11-38-50/53-65-67
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- F,Xn,N
- safety_code
- 9-16-25-33-60-61-62
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2,3,4,5,6-Benzenehexol: INACTIVE
Applications
UsesHexahydroxy-benzene is used as a ligand in the synthesis of MOF materials: Cu-HHB; Cu3(C6O6).
Upstream & downstream products
Downstream products
Suppliers76 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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