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m-Thiocresol

ChemSpider ID: 21111833
Molecular Formula: C₇H₈S
Monoisotopic mass: 124.034668 Da
Systematic name

3-Methylbenzenethiol
SMILES and InChIs

SMILES:

Cc1cc(S)ccc1 Copied

Std. InChI:

InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 Copied

Std. InChIKey:

WRXOZRLZDJAYDR-UHFFFAOYSA-N Copied

Names and Identifiers

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

3-METHYLBENZENETHIOL

Benzenethiol, 3-methyl-

m-Thiocresol

108-40-7 [RN]

203-578-4 [EINECS]

3-Mercaptotoluene

3-methylbenzene-1-thiol

3-Methylbenzenethiol, 3-Thiocresol

3-Methylthiophenol

3-Thiocresol

Jsp000718

m-Toluenethiol

TL8006743

toluene-3-thiol

XT8700000

Less...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

MFCD00004843 [DBID]

T28517_ALDRICH [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Data supplied by datasources and users.

experimental physchem properties
- Specific Gravity: 1.05
- Melting Point: <-20
- Boiling Point: 196
- Flash Point: 72(161F)
- Specific Gravity: 1.044
- Refraction Index: 1.5762
predicted physchem properties
- Boiling Point: 195
  - units: deg C / mmHg

miscellaneous
- Safety: WARNING: Irritates lungs, eyes, skin

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.98	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.95	ACD/LogD (pH 7.4):	2.20
ACD/BCF (pH 5.5):	101.91	ACD/BCF (pH 7.4):	18.03
ACD/KOC (pH 5.5):	936.48	ACD/KOC (pH 7.4):	165.65
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	38.8 Å²
Index of Refraction:	1.577	Molar Refractivity:	39.253 cm³
Molar Volume:	118.319 cm³	Polarizability:	15.561 10^-24cm³
Surface Tension:	37.8209991455078 dyne/cm	Density:	1.05 g/cm³
Flash Point:	72.778 °C	Enthalpy of Vaporization:	41.356 kJ/mol
Boiling Point:	194.999 °C at 760 mmHg	Vapour Pressure:	0.601000010967255 mmHg at 25°C

Click to predict properties on the Chemicalize site

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