1H-indene

• ChemBase ID: 2528
• Molecular Formular: C9H8
• Molecular Mass: 116.15982
• Monoisotopic Mass: 116.06260026
• SMILES: C1C=Cc2ccccc12
• Canonical SMILES: c1ccc2c(c1)C=CC2
• InChI: InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
• InChIKey: YBYIRNPNPLQARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indene
• IUPAC Traditional name: indene
• Synonyms: INDENE, REAGENT GRADE; Indene; Indene; benzocyclopentadiene; 1H-indene; 1H-Indene; 茚; 1H-茚

Database IDs

• CAS Number: 95-13-6
• EC Number: 202-393-6
• MDL Number: MFCD00003777
• Beilstein Number: 635873
• Merck Index: 144939
• PubChem SID: 46508660; 24851616; 24850253; 160965978; 24896009
• PubChem CID: 7219
• CHEBI ID: 41921
• CHEMBL: 192812
• Chemspider ID: 6949
• DrugBank ID: DB02815
• KEGG ID: C11565
• Wikipedia Title: Indene

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.113165
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7017097
• LogD (pH = 7.4): 2.7017097
• Log P: 2.7017097
• Molar Refractivity: 40.0558 cm^3
• Polarizability: 15.038331 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.04
• LOG S: -3.08
• Solubility (Water): 9.68e-02 g/l

PROPERTIES

Physical Property

• Melting Point: -1.8°C; -3 - -2°C; -5--3 °C(lit.); ca -2°C
• Boiling Point: 181-182 °C(lit.); 181-182°C; 182°C
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 0.996; 0.996 g/ml; 0.996 g/mL at 25 °C(lit.)
• Refractive Index: 1.5700; 1.5750; n20/D 1.569; n20/D 1.576; n20/D 1.595(lit.)
• Hydrophobicity(logP): 2.851; 2.92 [HANSCH,C ET AL. (1995)]
• pKa: 20.1 (in DMSO)

Safety Information

• Storage Warning: Light Sensitive
• RTECS: NK8225000
• European Hazard Symbols: Flammable (F); Toxic (T); X; Irritant (Xi); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-65; 20-65; 36/37/38; R:10-45; R:45
• Safety Statements: 23-24/25-62; 23-62; 26-37; S:16-28-36/37/39-45-53; S:28-36/37/39-45-53
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304; H304-H226-H332
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90%; ≥90% (GC); ≥99%; 90+%, stab. with 0.01% 4-tert-butylcatechol; 95%; 97%; 98%
• Grade: analytical standard, for environmental analysis; REAGENT; technical; technical grade
• Contains: 50-100 ppm tert-butylcatechol as stabilizer
• Empirical Formula (Hill Notation): C9H8

DETAILS

MP Biomedicals - 05210759

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05203295

MP Biomedicals Rare Chemical collection

DrugBank - DB02815

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 168769

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 193828

Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - I2800

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 56930

General description
may contain 1-2% benzonitrile