1H-Indene-1-carboxylic acid, 2,3-dihydro-

HCID 85728

Notes Reactions

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Basic information

CAS: 14381-42-1
Standard SMILES: O=C(O)C1CCc2ccccc21
InChIKey: JBQMFBWTKWOSQX-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Names & identifiers

Preferred name: 1H-Indene-1-carboxylic acid, 2,3-dihydro-
IUPAC: 2,3-dihydro-1H-indene-1-carboxylic acid
English name: 1-Indanecarboxylic acid
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

2,3-Dihydro-1H-indene-1-carboxylic acidIndan-1-carboxylic acidIndane-1-carboxylic acid1-Indancarboxylic acid1H-Indene-1-carboxylic acid, 2,3-dihydro-EINECS 238-355-0BRN 1868207DTXSID8012791153-09-00-02776 (Beilstein Handbook Reference)NSC 55335RefChem:438615DTXCID40967224

Show more names

1-indanecarboxylic acid(SALTDATA: FREE)

238-355-01-Indanecarboxylic acid14381-42-1MFCD00021239CHEMBL82299NSC-55335F2191-00121-Indanecarb

Database identifiers

CAS: 14381-42-1
PubChem CID: 85728
DTXSID: DTXSID801279115
ChEMBL: CHEMBL82299
UNII: TYN8SC3R2M
EC Number: 238-355-0
Nikkaji: J216.996G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
form: solid
Boiling point: 324.6 · 324.6±21.0 °C(Predicted)
Density: 1.24 · 1.240±0.06 g/cm3(Predicted)
Melting point: 59 · 59-60 °C
pka: 4.23 · 4.23±0.20(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C10H10O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H,11,12)
InChIKey: JBQMFBWTKWOSQX-UHFFFAOYSA-N
SMILES: C1(C(O)=O)C2=C(C=CC=C2)CC1
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
WGK Germany: 3 · WGK 3
HS Code: 2916200090 · 2916200090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2916200090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H302-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses1-Indanecarboxylic acid is an organic intermediate compound used in the preparation of 1-indanecarbonitrile, 6-Chloroindan-1-carboxylic acid and 6-Bromo-2,3-dihydro-1H-indene-1-carboxylic acid, among other chemical products.