Basic information
- CAS
1131-63-1- Standard SMILES
O=C(O)c1ccc2c(c1)CCCC2- InChIKey
RSWXAGBBPCRION-UHFFFAOYSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Overview
5,6,7,8-tetrahydro-2-naphthoic acid is a monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is a monocarboxylic acid and a member of tetralins.
Names & identifiers
- Preferred name
- 5,6,7,8-Tetrahydro-2-naphthoic acid
- IUPAC
- 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
- English name
- 5,6,7,8-Tetrahydro-2-naphthoic acid
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
1131-63-15,6,7,8-Tetrahydro-2-naphthoic acid5,6,7,8-tetrahydronaphthalene-2-carboxylic acid1,2,3,4-Tetrahydronaphthalene-6-carboxylic acid2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-B84YP7QPC8tetralin-beta-carboxylic acid5,6,7,8-Tetrahydro-2-naphthalenecarboxylic acidNSC 131342NSC-131342CHEBI:34447DTXSID90150285
Show more names
IFLAB-BB F2124-0810TIMTEC-BB SBB010597ASINEX-REAG BAS 129684696-tetralincarboxylic acid5,6,7,8-tetrahedro-2-naphthoic acid5,6,7,8-Tetrahydro-2-naphthoic acid 97%
2-NAPHTHOIC ACID, 5,6,7,8-TETRAHYDRO-RefChem:101086DTXCID0072776MFCD018618995,6,7,8-Tetrahydro-naphthalene-2-carboxylic acidEINECS 214-469-6tetralin-6-carboxylic acidUNII-B84YP7QPC8
Database identifiers
- CAS
1131-63-1
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 152 · 152-156 °C
- Boiling point
- 267.83 °C · 267.83°C (rough estimate)
- Density
- 1.184 · 1.184
- refractive index
- 1.5425 · 1.5425 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS (pH 7.2)(1:1): 0.5 mg/ml
- form
- A crystalline solid
- pka
- 4.41 · 4.41±0.20(Predicted)
- color
- Off-white to light yellow
- InChI
- 1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)
- InChIKey
- RSWXAGBBPCRION-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc2CCCCc2c1
- CAS DataBase Reference
- 1131 · 1131-63-1(CAS DataBase Reference)
- FDA UNII
- 84 YP7QPC8 · B84YP7QPC8
- UNSPSC Code
- 12352100 · 12352100
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2916399090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses5,6,7,8-Tetrahydro-2-naphthoic acid is a synthetic intermediate useful for pharmaceutical synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
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