1-Indanacetic acid
Basic information
- CAS
38425-65-9- Standard SMILES
O=C(O)CC1CCc2ccccc21- InChIKey
RJVZEPWRJJBXLH-UHFFFAOYSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Names & identifiers
- Preferred name
- 1-Indanacetic acid
- IUPAC
- 2-(2,3-dihydro-1H-inden-1-yl)acetic acid
- English name
- 1H-Indene-1-acetic acid, 2,3-dihydro-
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
38425-65-92-(2,3-dihydro-1H-inden-1-yl)acetic acid1-Indanylacetic acid1-Indanacetic acid1H-Indene-1-acetic acid, 2,3-dihydro-2,3-Dihydro-1H-indene-1-acetic acid1-Indanacetic acid (7CI)DTXSID901315283NSC 76658RefChem:433217DTXCID901745199810-424-5
Show more names
2,3-dihydro-1h-indene-1-aceticaci2,3-dihydro-1H-inden-1-ylacetic acid(SALTDATA: FREE)
2,3-dihydro-1H-inden-1-ylacetic acidMFCD00156939indane-1-acetic acid2-(2,3-dihydro-1H-inden-1-yl)aceticacid1-indanaceticacidindanylacetic acid1-indanylaceticacid2-indanyl acetic acid
Database identifiers
- CAS
38425-65-9- PubChem CID
- 96501
- DTXSID
DTXSID901315283- EC Number
- 810-424-5
- Nikkaji
- J1.027.034K
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 59 · 59-61 °C(Solv: hexane (110-54-3))
- Boiling point
- 343.3 · 343.3±11.0 °C(Predicted)
- Density
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- RTECS
- 8225700 · NK8225700
- form
- Solid
- pka
- 4.54 · 4.54±0.10(Predicted)
- InChI
- 1S/C11H12O2/c12-11(13)7-9-6-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7H2,(H,12,13)
- InChIKey
- RJVZEPWRJJBXLH-UHFFFAOYSA-N
- SMILES
- OC(=O)CC1CCc2ccccc12
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P405-P501
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
Danger
H301 (40%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (40%)
Safety data
- wgk
- WGK 3
- hs_code
- 2916399090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Related reactions
18 records
Compound notes
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