1,2,3,4-Tetrahydro-2-naphthoic acid
Basic information
- CAS
53440-12-3- Standard SMILES
O=C(O)C1CCc2ccccc2C1- InChIKey
NTAGXJQHJQUOOA-UHFFFAOYSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydro-2-naphthoic acid
- IUPAC
- 1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
- English name
- 1,2,3,4-Tetrahydro-2-naphthoic acid
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
1,2,3,4-Tetrahydro-2-naphthoic acid53440-12-3EINECS 258-553-02-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-Tetrahydro-.beta.-naphthoic acidNSC 4086081,2,3,4-Tetrahydro-.beta.-naphthoic acidRefChem:71305Tetrahydro-beta-naphthoic acid1,2,3,4-Tetrahydro-beta-naphthoic acid258-553-0NTAGXJQHJQUOOA-UHFFFAOYSA-N
Show more names
Aminolevulinic Acid Impurity 82-Carboxy-1,2,3,4-tetrahydronaphthalene1,2,3,4-Tetrahydro-2-naphthoic acid 98%1,2,3,4-Tetrahydro-2-naphthoic acid,98%(2R)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
1,2,3,4-tetrahydronaphthalene-2-carboxylic acidTetralin-2-carboxylic acid1,2,3,4-Tetrahydro-2-naphthalenecarboxylic acidMFCD00001741NSC408608SCHEMBL3675351,2,3,4-tetrahydro-naphthalene-2-carboxylic acidAKOS009158817
Database identifiers
- CAS
53440-12-3- PubChem CID
- 101370
- DTXSID
DTXSID10871425- EC Number
- 258-553-0
- Nikkaji
- J267.348G
Properties
Computed structural properties
- XLogP
- 2.1
- 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
- 93 · 93-96 °C (lit.)
- Boiling point
- 267.83 °C · 267.83°C (rough estimate)
- Density
- 1.0558 · 1.0558 (rough estimate)
- refractive index
- 1.5425 · 1.5425 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- liquid
- pka
- 4.57 · 4.57±0.20(Predicted)
- Appearance
- White to off-white Solid
- BRN
- 2050435 · 2050435
- InChI
- InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)
- InChIKey
- NTAGXJQHJQUOOA-UHFFFAOYSA-N
- SMILES
- C1C2=C(C=CC=C2)CCC1C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1,2,3,4-Tetrahydro-2-naphthoic Acid is used as a reagent in organic synthesis of several compounds including that of N-acyl-5-methyl-3(2H)-isoxazolone derivatives which show high potential as fungicides.
Upstream & downstream products
Upstream raw materials
Related reactions
33 records
Compound notes
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