Basic information
- CAS
765-46-8- Standard SMILES
C1=CC2(C=C1)CC2- InChIKey
KPDOKSJMJMDRQA-UHFFFAOYSA-N- Molecular formula
- C7H8
- Average molar mass
- 92.14 g/mol
- Monoisotopic mass
- 92.06260026
Names & identifiers
- Preferred name
- Spiro(2,4)hepta-4,6-diene
- IUPAC
- spiro[2.4]hepta-4,6-diene
- English name
- SPIRO[2.4]HEPTA-4,6-DIENE
- Molecular formula
- C7H8
- Molecular weight
- 92.14
Names & synonyms
Spiro[2.4]hepta-4,6-diene765-46-8Spiro(2,4)hepta-4,6-dieneSpiro[2,4]hepta-4,6-dieneDTXSID90227305Spiro(2.4)hepta-4,6-dieneRefChem:888575DTXCID50149796626-429-9SpiroheptadieneSCHEMBL726128spiro[2.4]hepta-4,6-dien
Show more names
BUTTPARK 147\04-91Spiro[4.2]heptane-1,3-dieneSpiro[2.4]heptane-4,6-dieneSPIRO[2.4]HEPTA-4,6-DIENE ISO 9001：2015 REACH
SCHEMBL9115510KPDOKSJMJMDRQA-UHFFFAOYSA-Spiro[2.4]hepta-4,6-diene;AAA76546AKOS016011605DB-199616CS-0259439EN300-7335303
Database identifiers
- CAS
765-46-8- PubChem CID
- 136590
- DTXSID
DTXSID90227305- EC Number
- 626-429-9
- Nikkaji
- J364.594K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Boiling point
- 113 °C · 113 °C(Press: 737 Torr)
- Density
- 0.92 g/mL · 0.92 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.50
- Flash point
- 15 °C · 15 °C
- storage temp.
- -20 °C · -20°C
- form
- liquid
- BRN
- 969332 · 969332
- InChI
- 1S/C7H8/c1-2-4-7(3-1)5-6-7/h1-4H,5-6H2
- InChIKey
- KPDOKSJMJMDRQA-UHFFFAOYSA-N
- SMILES
- C1CC12C=CC=C2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS08
- Signal word
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- risk_code
- 11-36/37/38-65-45
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- hazard_code
- F,Xn,T
- safety_code
- 26-62-45-16-53
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H301-H304-H315-H319-H335-H350
- Hazard Classifications
- Acute Tox. 3 OralAsp. Tox. 1Carc. 1BEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
UsesSpiroheptadiene is a chemical reagent used in the skeletal rearrangement of spirotricyclic olefins. Also used in the preparation of (phosphinyl)ethyl chelate complexes.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers18 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Aladdin Scientific[email protected]
Related reactions
1 records
Compound notes
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