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Home> Encyclopedia > Hot Product Listed 2   > 2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-
90-33-5 structure

2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-

Iupac Name:7-hydroxy-4-methylchromen-2-one
CAS No.:90-33-5
EINECS(EC#): 201-986-7
Molecular Weight:176.171
Molecular Formula:C10H8O3 (isomer)
Names and Identifiers
Synonyms

.beta.-methylumbelliferone 2h-1-benzopyran, 7-hydroxy-4-methyl-2-oxo- 2h-1-benzopyran-2-one, 7-hydroxy-4-methyl- 2h-1-benzopyren-2-one, 7-hydroxy-4-methyl- 2-hydroxy-4-methyl-7h-1-benzopyran-7-one 3T5NG4Q468 4 methylumbelliferone 4-methyl umbelliferone 4-methyl-7-hydroxycoumarin 4-methyl-7-hydroxy-coumarin 4-methyl-7-hydroxyl coumarin 4-methyl-7-oxidanyl-chromen-2-one 4-methylumbelliferon 4-methylumbelliferon [czech] 4-methylumbelliferone 4-methyl-umbelliferone 4-methylumbelliferone (4-mu) 4-methylumbelliferone, >=98% 4mu 4-mu 7-hydroxy-4-methlcoumarin 7-hydroxy-4-methyl coumarin 7-hydroxy-4-methyl coumarine 7-hydroxy-4-methyl-1-benzopyran-2-one 7-Hydroxy-4-methyl-2-chromenone 7-hydroxy-4-methyl-2h-1-benzopyran-2-one 7-hydroxy-4-methyl-2h-2-chromenone 7-hydroxy-4-methyl-2h-chromen-2-one 7-hydroxy-4-methyl-2h-chromen-2-one # 7-hydroxy-4-methyl-2-oxo-2h-1-benzopyran 7-hydroxy-4-methyl-2-oxo-3-chromene 7-hydroxy-4-methyl-chromen-2-one 7-hydroxy-4-methylcoumarin 7-hydroxy-4-methyl-coumarin A843515 A-8711 AB00443536 AB00443536_08 AC1Q2HEE AC-22306 ACON1_002401 ai3-08085 AKOS000119370 AM85958 AMBZ0098 AN-24191 AS-13247 B6001 BB_NC-0501 BBL000531 bdbm50022178 beta-methylumbelliferone bilcolic bilicante biliton h BPBIO1_000818 BRD-K46424862-001-02-6 BRD-K46424862-001-04-2 brn 0142217 BSPBIO_000742 C03081 cantabilin cantabiline cantabiline (tn) cas-90-33-5 CCG-47894 ccris 5926 CHEBI:17224 CHEMBL12208 cholestil cholonerton cholspasmin cid_5280567 CJ-00489 coumarin 4 coumarin derivative, 3b coumarin, 7-hydroxy-4-methyl- Coumarin,7-hydroxy-4-methyl- (8CI) crodimon Cumarote C cumarote-c D00170 DB-029370 DB07118 DTXSID8025670 einecs 201-986-7 eurogale F0849-0318 himecol himecromona himecromona [inn-spanish] HMS1570F04 HMS2097F04 HMS2267L19 HMS3264E04 HMS547G10 HSHNITRMYYLLCV-UHFFFAOYSA-N hymecromon hymecromone hymecromone (jp17/usan/inn) hymecromone [usan:inn:jan] hymecromone(7-hydroxy-4-methylcoumarin) hymecromonum hymecromonum [inn-latin] I14-1654 I14-8192 imecromone imecromone [dcit] lm 94 lm-94 LS-1910 M0453 M-5410 MAYBRIDGE1_002078 medilla MEGXP0_001898 mendiaxon methylumbelliferone, .beta. methylumbelliferone, beta mfcd00006866 MLS001074671 MOLPORT-000-467-367 NCGC00016345-01 NCGC00016345-02 NCGC00016345-03 NCGC00016345-04 NCGC00016345-05 NCGC00169880-01 NCGC00169880-02 NCI60_042099 nsc 19026 nsc 9408 nsc19026 nsc-19026 nsc9408 nsc-9408 omega 127 Omega127 pilot 447 PRESTWICK0_000901 PRESTWICK1_000901 PRESTWICK2_000901 PRESTWICK3_000901 resocyanine RTR-028404 SC-25664 SCHEMBL24150 smr000471886 SPBIO_002941 sr-01000637483 SR-01000637483-1 SR-01000637483-3 STK364326 TL8005812 umbelliferone, 4-methyl- Umbelliferone, 4-methyl- (6CI) wln: t66 bovj e1 iq ZB002323 ZINC58121

Inchi
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
InChkey
HSHNITRMYYLLCV-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=O)OC2=C1C=CC(=C2)O
Properties
Appearance
solid
Density
1.319
Melting Point
186-191℃
Boiling Point
377.4 °C at 760 mmHg
Flash Point
174.5 °C
Solubility
slightly soluble
Color/Form
off-white to yellow
Other physical and chemical properties
PHYSICAL DESCRIPTION: Colorless crystals. Insoluble in water;. (NTP, 1992)
Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
Storage temp
-20°C Freezer
Safety and Handling
Hazard Codes
Xn
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S37/39
Safety
Hazard Codes:Xi,Xn
Risk Statements:36/37/38-20/21/22
36/37/38:Irritating to eyes, respiratory system and skin
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:26-37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
WGK Germany:2
Hazard Note:Irritant
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GN7000000
CHEMICAL NAME :
Coumarin, 7-hydroxy-4-methyl-
CAS REGISTRY NUMBER :
90-33-5
BEILSTEIN REFERENCE NO. :
0142217
LAST UPDATED :
199710
DATA ITEMS CITED :
15
MOLECULAR FORMULA :
C10-H8-O3
MOLECULAR WEIGHT :
176.18
WISWESSER LINE NOTATION :
T66 BOVJ E1 IQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3850 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex)
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 5,1619,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2550 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex)
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 5,1619,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
7200 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 5,1619,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2850 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex)
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 5,1619,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PHTXA6 Pharmacology and Toxicology. English translation of FATOAO. (New York, NY) V.20-22, 1957-59. Discontinued. Volume(issue)/page/year: 21,555,1958
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>10 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 5,1619,1971 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
56 gm/kg/4W-C
TOXIC EFFECTS :
Liver - changes in liver weight
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 4,1001,1970
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
182 gm/kg/26W-C
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in pituitary weight
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 4,1001,1970 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
6 gm/kg
SEX/DURATION :
female 9-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
GNRIDX Gendai no Rinsho. (Tokyo, Japan) V.1-10, 1967-76(?). Volume(issue)/page/year: 4,413,1970
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
6 gm/kg
SEX/DURATION :
female 7-12 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
GNRIDX Gendai no Rinsho. (Tokyo, Japan) V.1-10, 1967-76(?). Volume(issue)/page/year: 4,403,1970
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1500 mg/kg
SEX/DURATION :
female 7-12 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth
REFERENCE :
GNRIDX Gendai no Rinsho. (Tokyo, Japan) V.1-10, 1967-76(?). Volume(issue)/page/year: 4,403,1970 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X7017 No. of Facilities: 25 (estimated) No. of Industries: 2 No. of Occupations: 4 No. of Employees: 2001 (estimated) No. of Female Employees: 395 (estimated)
Specification

Off-White to Yellow Crystals
usageEng:Standard for the fluorometric determination of enzyme activity. Highly fluorescent in alkaline solution. Fluorescence: max Abs. l = 360nm, max. Em. l = 449nm; pH > 9
Safety Statements:26-37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:176.171g/mol
  • Molecular Formula:C10H8O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:176.047
  • Monoisotopic Mass:176.047
  • Complexity:257
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:13
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCI AiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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