CAS 1481-93-2 Chroman-4-ol (HCID 92890)

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Basic information

CAS: 1481-93-2
Standard SMILES: OC1CCOc2ccccc21
InChIKey: MGSHXMOLUWTMGP-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Overview

3'-carboxy-alpha-chromanol is a 1-benzopyran.

Names & identifiers

Preferred name: Chroman-4-ol
IUPAC: 3,4-dihydro-2H-chromen-4-ol
English name: 4-CHROMANOL
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

4-ChromanolChroman-4-olEINECS 216-041-4RefChem:576106216-041-41481-93-23,4-Dihydro-2H-1-benzopyran-4-ol4-Hydroxychroman2H-1-Benzopyran-4-ol, 3,4-dihydro-3,4-dihydro-2H-chromen-4-olMFCD000068493'-carboxy-alpha-chromanol

Show more names

Chromanol4-Chromanol >4-Chromanol,96%4-CHROMANOL 96%4-CHROMANOL, 99+%

4-Chromanol, >=99%SCHEMBL131445NSC654113AKOS016370832NCI60_018816SY027475C1627EU-0068044

Database identifiers

CAS: 1481-93-2
PubChem CID: 92890
DTXSID: DTXSID40933308
ChEMBL: CHEMBL1984537
ChEBI: CHEBI:179658
EC Number: 216-041-4
Nikkaji: J206.685H

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 42 · 42-44 °C (lit.)
Boiling point: 80 °C · 80 °C (5 mmHg)
Density: 0.982 · 0.9820 (rough estimate)
refractive index: 1.547 · 1.5470 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: 14.12 · 14.12±0.20(Predicted)
form: powder to crystal
color: White to Yellow to Orange
BRN: 130800 · 130800
InChI: 1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
InChIKey: MGSHXMOLUWTMGP-UHFFFAOYSA-N
SMILES: OC1CCOc2ccccc12
CAS DataBase Reference: 1481 · 1481-93-2(CAS DataBase Reference)
FDA UNII: 7 G73627R36 · 7G73627R36
UNSPSC Code: 12352100 · 12352100

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29329900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H335-H302-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P