Benzylsulfonic acid｜化工社

化工社化工社化学情報印刷レポート · 研究参考用

HCID 7532作成日：2026年10月27日

Benzylsulfonic acid

https://huagongshe.com/ja/chemical/7532

Benzylsulfonic acid の分子構造式

識別子と物理属性

CAS No.	100-87-8
分子式	C7H8O3S
平均分子量	172.2 g/mol
単同位体質量	172.01941512 g/mol
SMILES	O=S(=O)(O)Cc1ccccc1
InChIKey	NIXKBAZVOQAHGC-UHFFFAOYSA-N
PubChem CID	7532
ChEMBL	CHEMBL1171433
EC No.	202-897-6
DTXSID	DTXSID2059221

化学・物理的性質

XLogP	0.3
極性表面積	62.8
水素結合供与体数	1
水素結合受容体数	3
回転可能結合数	2
重原子数	11
形式電荷	0
複雑度	196
物質分類	Other Classes -> Organic Acids
医薬品	Pharmaceuticals -> Listed in ZINC15
Corrosivity	TSA-94/30 LESS CORROSIVE TO STAINLESS STEEL THAN 75% H3PO4
蒸気圧	0.0000034 [mmHg]
Stability/Shelf Life	TSA-94/30 WAS STABLE AGAINST CRYSTALLIZATION BELOW 50 °C

安全性と法規制

処分方法	SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
環境中動態	TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 21(SRC), determined from a structure estimation method(2), indicates that benzylsulfonic acid is expected to have very high mobility in soil(SRC). Volatilization of benzylsulfonic acid from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.0X10-9 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Benzylsulfonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.4X10-6 mm Hg(SRC), determined from a fragment constant method(4).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 21(SRC), determined from an estimation method(2), indicates that benzylsulfonic acid is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.0X10-9 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from an estimated log Kow of -0.67(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low.ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), benzylsulfonic acid, which has an estimated vapor pressure of 3.4X10-6 mm Hg at 25 °C(SRC), determined from a fragment constant estimation method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase benzylsulfonic acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 65 hours(SRC), calculated from its rate constant of 6.0X10-12 cu cm/molecule-sec at 25 °C(SRC) determined using a structure estimation method(3). Particulate-phase benzylsulfonic acid may be removed from the air by wet and dry deposition(SRC).
Soil Adsorption/Mobility	Using a structure estimation method based on molecular connectivity indices(1), the Koc for benzylsulfonic acid can be estimated to be 21(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzylsulfonic acid is expected to have very high mobility in soil.

Environmental Bioconcentration	An estimated BCF of 3 was calculated for benzylsulfonic acid(SRC), using an estimated log Kow of -0.67(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.

Volatilization from Water/Soil

The Henry's Law constant for benzylsulfonic acid is estimated as 1.0X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that benzylsulfonic acid is expected to be essentially nonvolatile from water surfaces(2). Benzylsulfonic acid's Henry's Law constant(1) indicates that volatilization from moist soil surfaces will not occur(SRC). Benzylsulfonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.4X10-6 mm Hg(SRC), determined from a fragment constant method(3).

Non-Human Toxicity Excerpts	MIXTURE OF 94% TOLUENESULFONIC ACID & 30% METHANOL (TSA-94/30) WAS LESS TOXIC THAN 75% H3PO4 IN ACUTE SKIN ABSORPTION TOXICITY, SKIN IRRITATION & EYE IRRITATION STUDIES IN RABBITS.NO PERMANENT ILL EFFECTS WERE OBSERVED IN RATS WHICH INHALED TSA-94/30, & VAPORS WERE CONSIDERED ONLY SLIGHTLY TOXIC.

Environmental Abiotic Degradation	The rate constant for the vapor-phase reaction of benzylsulfonic acid with photochemically-produced hydroxyl radicals has been estimated as 6.0X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 65 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1).

Environmental Fate/Exposure Summary

Benzylsulfonic acid has no reported statistics on production and use. If released to air, an estimated vapor pressure of 3.4X10-6 mm Hg at 25 °C indicates benzylsulfonic acid will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase benzylsulfonic acid will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 65 hrs. Particulate-phase benzylsulfonic acid will be removed from the atmosphere by wet and dry deposition. If released to soil, Benzylsulfonic acid is expected to have very high mobility based upon an estimated Koc of 21. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 1.0X10-9 atm-cu m/mole. Benzylsulfonic acid will not volatilize from dry soil surfaces based upon its vapor pressure. If released into water, Benzylsulfonic acid is not expected to adsorb to suspended solids and sediment in water based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 3 suggests the potential for bioconcentration in aquatic organisms is low. (SRC)