5-Chloro-1,3,3-trimethyl-2-methyleneindoline
Basic information
- CAS
6872-17-9- Standard SMILES
C=C1N(C)c2ccc(Cl)cc2C1(C)C- InChIKey
VDMXGJJMPKAYQP-UHFFFAOYSA-N- Molecular formula
- C12H14ClN
- Average molar mass
- 207.7 g/mol
- Monoisotopic mass
- 207.0814771
Names & identifiers
- Preferred name
- 5-Chloro-1,3,3-trimethyl-2-methyleneindoline
- IUPAC
- 5-chloro-1,3,3-trimethyl-2-methylideneindole
- English name
- 5-Chloro-2-methylene-1,3,3-trimethylindoline
- Molecular formula
- C12H14ClN
- Molecular weight
- 207.7
Names & synonyms
5-Chloro-1,3,3-trimethyl-2-methyleneindoline1H-Indole, 5-chloro-2,3-dihydro-1,3,3-trimethyl-2-methylene-DTXSID40218844EINECS 229-972-6NSC 158263RefChem:534221DTXCID90141335229-972-66872-17-95-Chloro-2-methylene-1,3,3-trimethylindoline5-chloro-1,3,3-trimethyl-2-methylideneindoleMFCD00005814
Show more names
eneindoLoro-1,3,3-trimethyL5-Cl-1,3,3-TRIMETHYL-2-METHYLENEINDOLINE1,3,3-Trimethyl-2-methylene-5-chloroindoline5-acetamido-2-sulfobenzenediazonium chloride5-chloro-1,3,3-trimethyl-2-methylidene-indole5-Chloro-1,3,3-trimethyl-2-methyleneindoline >
5-chloro-1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole5-chloro-1,3,3-trimethyl-2-methylene-indolinec1177AKOS001358631AS-661385-Chloro-2,3-dihydro-1,3,3-trimethyl-2-methylene-1H-indoleD84166NSC158263
Database identifiers
- CAS
6872-17-9- PubChem CID
- 81308
- DTXSID
DTXSID40218844- EC Number
- 229-972-6
- Nikkaji
- J36.860A
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Boiling point
- 139 °C · 139 °C / 11mmHg
- Density
- 1.083 g/mL · 1.083 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.594(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- pka
- 1.12 · 1.12±0.40(Predicted)
- Specific Gravity
- 1.083 · 1.083
- color
- Orange to Brown to Dark purple
- InChI
- 1S/C12H14ClN/c1-8-12(2,3)10-7-9(13)5-6-11(10)14(8)4/h5-7H,1H2,2-4H3
- InChIKey
- VDMXGJJMPKAYQP-UHFFFAOYSA-N
- SMILES
- CN1C(=C)C(C)(C)c2cc(Cl)ccc12
- CAS DataBase Reference
- 6872 · 6872-17-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 1H-Indole, 5-chloro-2,3-dihydro-1,3,3-trimethyl-2-methylene-
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses5-Chloro-2-methylene-1,3,3-trimethylindoline was used in the synthesis of 5′,6-dichloro-1′,3′,3′-trimethyl-spiro-[2H-1-benzopyran-2,2′-indoline].
General Description5-Chloro-2-methylene-1,3,3-trimethylindoline undergoes regiospecific 1,3-dipolar cycloaddition reaction with arylnitriloxydes and N-phenylarylnitrilimines.
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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