UCSF

ZINC00901022

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 8 Yes

Popular Name: o-Cresol o-Cresol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 25639-42-3 , 28503-70-0 , 84989-04-8 , 95-48-7 , [1319-77-3]

Other Names:

1-Hydroxy-2-methylbenzene; 1-Methyl-2-hydroxybenzene; 2-Cresol; 2-hydroxy-1-methylbenzene; 2-Hydroxytoluene; 4-Chloro-2-methylphenol; Cresylic acid; o-Cresol; o-Cresylic acid; o-Hydroxytoluene; o-Kresol; o-Methylphenol; o-Methylphenylol; o-Oxytoluene; o-T

1-Hydroxy-2-methylbenzene; 2-Cresol; 2-Hydroxy-1-methylbenzene; 2-Hydroxytoluene; 2-Methylphenol; AI3-00137; CCRIS 646; Cresol, all isomers; Cresol, o-; Cresol, o-isomer; Cresol, ortho-; EINECS 202-423-8; FEMA No. 3480; HSDB 1813; LS-1977; NSC 23076; Orth

1-hydroxy-2-methylbenzene; 2-cresol; 2-hydroxy-1-methylbenzene; 2-hydroxytoluene; o-Kresol; o-cresylic acid; ortho-cresol; orthocresol

1-Hydroxy-2-methylbenzene; 2-Hydroxy-1-methylbenzene; 2-Methylphenol; 2-cresol; 2-hydroxytoluene; Cresol, all isomers; Cresol, o-; Cresol, o-isomer; Cresol, ortho-; TOLUENE,2-HYDROXY (ORTHO-CRESOL); bmse000433; o-Cresol [UN2076] [Poison, Corrosive]; o-Hyd

1-Hydroxy-2-methylbenzene;1-Methyl-2-hydroxybenzene;2-Cresol;2-Hydroxytoluene;2-Methylphenol;O-Cresylic acid;O-Hydroxytoluene;O-Methylphenol;O-Methylphenylol;O-Oxytoluene;O-Toluol

2-(1,1,2,2-Tetrafluoroethoxy)Phenol

2-(Methyl-d3)-phenol

2-(Trifluoromethoxy)Phenol [32858-93-8]

2-Hydroxybenzotrifluoride [444-30-4]; (2-(Trifluoromethyl)Phenyl)

2-hydroxytoluene; 2-methylphenol; 95-48-7; CPD-109; o-cresol; o-methylphenol

2-Hydroxytoluene; 95-48-7; C01542; o-Cresol; o-Methylphenol

2-isopropyl-5-methyl-phenol

2-methyl phenol

2-Methylphenol

2-Methylphenol sodium salt; EINECS 224-914-6; LS-55439; Phenol, 2-methyl-, sodium salt; Sodium 2-methylphenoxide; Sodium o-cresolate; Sodium o-cresoxide; Sodium o-methylphenolate; Sodium o-methylphenoxide; Sodium orthocresolate; o-Cresol, sodium salt

5-methyl-2-propan-2-ylphenol

CHEBI:10609; CHEBI:25617

Cresol

Cresol, (Mixture of isomers)

Methylcyclohexanol

MFCD00002226

MFCD00061534

MFCD00151099

o-Cresol, 98+%

o-Cresol, 99%

o-Cresol, 99%, AcroSeal®

Orthocresol (NF)

Titanium(IV) cresylate

Titanium(IV) methylphenoxide, tech.

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 2.39 -3.69 1 1 0 20 108.14 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 36? Alfa-Aesar
Melting_Point 36° Alfa-Aesar
Boiling_Point 190-192? Alfa-Aesar
Boiling_Point 190-192° Alfa-Aesar
BP [°C] 191 Acros Organics
BP 191° Oakwood Chemical
BP 192 TCI
Boiling_Point 230-240?/0.01mm Alfa-Aesar
Boiling_Point 230-240°/0.01mm Alfa-Aesar
MP 29-31° Oakwood Chemical
Mp [°C] 30 - 32 Acros Organics
Melting_Point 30-34? Alfa-Aesar
Melting_Point 30-34° Alfa-Aesar
Purity 95% Fluorochem
Purity 99% Fluorochem
UniProt Database Links CPXX_RHORH; OR2_ANOGA ChEBI
Patent Database Links EP1710239; US2007185035; US2007190159; US2007244049; US7288515; WO2005051385 ChEBI
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H311: Toxic in contact with skin; H314: Causes severe skin burns and eye damage; H412: Harmful to aquatic life with long lasting effects Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G Acros Organics
Target Prostaglandin G/H synthase 1(P23219)&Prostaglandin G/H synthase 2(P35354) Herbal Ingredients Targets
R phrase R24/25: Toxic in contact with skin and if swallowed. Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T: Toxic Acros Organics
PUBCHEM_PATENT_ID WO1998007695A1 IBM Patent Data

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.