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umbelliferone-methylether-6-carboxylic acid structure
umbelliferone-methylether-6-carboxylic acid structure

umbelliferone-methylether-6-carboxylic acid

Iupac Name:2-(4-methoxyphenyl)acetic acid
CAS No.:104-01-8
Molecular Weight:166.176
1. Names and Identifiers
1.1 Name
umbelliferone-methylether-6-carboxylic acid
1.2 Synonyms

2H-1-Benzopyran-6-carboxylic acid, 7-methoxy-2-oxo- 7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxylic acid 7-Methoxy-2-oxo-2H-chromen-6-carbonsaeure 7-methoxy-2-oxo-2H-chromene-6-carboxylic acid 7-Methoxy-cumarin-6-carbonsaeure 7-Methoxycumarin-6-carbonsaeure buntansin

1.3 CAS No.
104-01-8
1.4 CID
7690
1.5 Inchi
InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
1.6 InChkey
NRPFNQUDKRYCNX-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=CC=C(C=C1)CC(=O)O
1.8 Isomers Smiles
COC1=CC=C(C=C1)CC(=O)O
2. Properties
3.1 Density
1.351g/cm3
3.1 Melting point
84-88℃
3.1 Boiling point
152.4°Cat760mmHg
3.1 Refractive index
1.502
3.1 Vapour pressure
0.143mmHg at 25°C
3.1 Precise Quality
166.06300
3.1 PSA
46.53000
3.1 logP
1.32230
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S36
4.1 RIDADR
OTH
4.1 WGK Germany
3
4.1 RTECS
AI8960000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:166.176g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:166.062994177
  • Monoisotopic Mass:166.062994177
  • Complexity:148
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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