2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid

HCID 13308864CAS 22901-11-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CC1OCCc2ccccc21
InChIKey: CTZWEXAQFFYMQD-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol
Monoisotopic mass: 192.07864424

Names & identifiers

Preferred name: 2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid
IUPAC: 2-(3,4-dihydro-1H-isochromen-1-yl)acetic acid
English name: RARECHEM AM UK 0021
Molecular formula: C11H12O3
Molecular weight: 192.21

Names & synonyms

2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid3,4-Dihydro-1H-2-benzopyran-1-acetic acidRefChem:454599845-242-522901-11-72-(Isochroman-1-yl)acetic acid2-(3,4-Dihydro-1H-isochromen-1-yl)acetic acidIsochromane-1-acetic Acid(isochroMan-1-yl)acetic acidMFCD057213611H-2-Benzopyran-1-acetic acid, 3,4-dihydro-1-Isochromanacetic acid

Show more names

(-)-isochromanylacetic acid2-isochroman-1-ylacetic acid2-(Isochroman-1-yl)aceticacidSCHEMBL7396662RARECHEM AM UK 0021DTXSID70536184CTZWEXAQFFYMQD-UHFFFAOYSA-N(+)-(isochroman-1-yl)acetic acid

Database identifiers

CAS: 22901-11-7
PubChem CID: 13308864
DTXSID: DTXSID70536184
EC Number: 845-242-5
Nikkaji: J665.592K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 215

Physicochemical properties

Melting point: 70 · 70-71℃
storage temp.: 2 · 2-8°C
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501